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

• ChemBase ID: 363644
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)CC)C(=O)N(C(c1occc1)C)C
• Canonical SMILES: CCN1CCc2n(CC1)c(=O)cc(c2C(=O)N(C(c1ccco1)C)C)OC
• InChI: InChI=1S/C20H27N3O4/c1-5-22-9-8-15-19(17(26-4)13-18(24)23(15)11-10-22)20(25)21(3)14(2)16-7-6-12-27-16/h6-7,12-14H,5,8-11H2,1-4H3
• InChIKey: CVDHNGPJDISELL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3315417
• LogD (pH = 7.4): 0.13965613
• Log P: 0.340262
• Molar Refractivity: 105.3572 cm^3
• Polarizability: 39.372864 Å^3
• Polar Surface Area: 66.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.47
• LOG S: -1.36
• Polar Surface Area: 67.92 Å^2
• Rotatable Bonds: 3