9-methoxy-N-methyl-3-[3-(5-methylfuran-2-yl)butyl]-7-oxo-N-(1,3-thiazol-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 369783
• Molecular Formular: C25H32N4O4S
• Molecular Mass: 484.61098
• Monoisotopic Mass: 484.21442652
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)CCC(c1oc(cc1)C)C)C(=O)N(Cc1nccs1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1nccs1)C)CCN(CC2)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C25H32N4O4S/c1-17(20-6-5-18(2)33-20)7-10-28-11-8-19-24(21(32-4)15-23(30)29(19)13-12-28)25(31)27(3)16-22-26-9-14-34-22/h5-6,9,14-15,17H,7-8,10-13,16H2,1-4H3
• InChIKey: DSIPZCFDIZBJOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-N-methyl-3-[3-(5-methylfuran-2-yl)butyl]-7-oxo-N-(1,3-thiazol-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 9-methoxy-N-methyl-3-[3-(5-methylfuran-2-yl)butyl]-7-oxo-N-(1,3-thiazol-2-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 9-methoxy-N-methyl-3-[3-(5-methyl-2-furyl)butyl]-7-oxo-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.8674354
• LogD (pH = 7.4): 0.7867537
• Log P: 1.1651679
• Molar Refractivity: 134.4691 cm^3
• Polarizability: 50.29511 Å^3
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.21
• LOG S: -3.59
• Polar Surface Area: 80.81 Å^2
• Rotatable Bonds: 7