methyl 3-[3-(5-methylfuran-2-yl)butyl]-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 487416
• Molecular Formular: C26H35N3O6
• Molecular Mass: 485.5726
• Monoisotopic Mass: 485.25258586
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CCC(c1oc(cc1)C)C)OCCN1C(=O)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(CC2)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C26H35N3O6/c1-18(21-7-6-19(2)35-21)8-11-27-12-9-20-25(26(32)33-3)22(17-24(31)29(20)14-13-27)34-16-15-28-10-4-5-23(28)30/h6-7,17-18H,4-5,8-16H2,1-3H3
• InChIKey: SWXUCUQOIAZQBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[3-(5-methylfuran-2-yl)butyl]-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-[3-(5-methylfuran-2-yl)butyl]-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-[3-(5-methyl-2-furyl)butyl]-7-oxo-9-[2-(2-oxo-1-pyrrolidinyl)ethoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.329318
• LogD (pH = 7.4): 0.3947334
• Log P: 0.92009526
• Molar Refractivity: 133.6602 cm^3
• Polarizability: 50.341118 Å^3
• Polar Surface Area: 92.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.6
• LOG S: -2.01
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 9