methyl 3-{[5-(methoxymethyl)furan-2-yl]methyl}-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 397054
• 分子式: C24H27N3O6
• 平均质量: 453.48768
• 单一同位素质量: 453.1899856
• SMILES: c12c(c(cc(=O)n1CCN(Cc1oc(cc1)COC)CC2)OCc1cnccc1)C(=O)OC
• Canonical SMILES: COCc1ccc(o1)CN1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCc1cccnc1
• InChI: InChI=1S/C24H27N3O6/c1-30-16-19-6-5-18(33-19)14-26-9-7-20-23(24(29)31-2)21(12-22(28)27(20)11-10-26)32-15-17-4-3-8-25-13-17/h3-6,8,12-13H,7,9-11,14-16H2,1-2H3
• InChIKey: VEZRRXLQVRBHPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[5-(methoxymethyl)furan-2-yl]methyl}-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-{[5-(methoxymethyl)furan-2-yl]methyl}-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-{[5-(methoxymethyl)-2-furyl]methyl}-7-oxo-9-(3-pyridinylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0882124
• LogD (pH = 7.4): 0.4199438
• Log P: 0.6082754
• 摩尔折射率: 123.2436 cm^3
• 极化性: 46.49301 Å^3
• 极化表面积: 94.34 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: 8
• 质子供体: 0
• Log P: 1.47
• LOG S: -1.95
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 7