N-(furan-2-ylmethyl)-3-{[3-(2-hydroxyethoxy)phenyl]methyl}-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 339485
• 分子式: C25H29N3O6
• 平均质量: 467.51426
• 单一同位素质量: 467.20563566
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(OCCO)ccc1)OC)C(=O)NCc1occc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCc2n(CC1)c(=O)cc(c2C(=O)NCc1ccco1)OC
• InChI: InChI=1S/C25H29N3O6/c1-32-22-15-23(30)28-10-9-27(17-18-4-2-5-19(14-18)34-13-11-29)8-7-21(28)24(22)25(31)26-16-20-6-3-12-33-20/h2-6,12,14-15,29H,7-11,13,16-17H2,1H3,(H,26,31)
• InChIKey: XWNYQJDGOPOSNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-3-{[3-(2-hydroxyethoxy)phenyl]methyl}-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-3-{[3-(2-hydroxyethoxy)phenyl]methyl}-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-(2-furylmethyl)-3-[3-(2-hydroxyethoxy)benzyl]-9-methoxy-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 13.387736
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5160378
• LogD (pH = 7.4): -0.0064885262
• Log P: 0.21990278
• 摩尔折射率: 128.6612 cm^3
• 极化性: 48.435028 Å^3
• 极化表面积: 104.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.5
• LOG S: -3.16
• 极化表面积: 106.17 Å^2
• 可自由旋转的化学键: 8