methyl 3-(1-benzofuran-2-ylmethyl)-7-oxo-9-[3-(pyridin-3-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 372227
• 分子式: C28H29N3O5
• 平均质量: 487.54696
• 单一同位素质量: 487.21072104
• SMILES: c12c(c(cc(=O)n1CCN(Cc1oc3c(c1)cccc3)CC2)OCCCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CCN(CC2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C28H29N3O5/c1-34-28(33)27-23-10-12-30(19-22-16-21-8-2-3-9-24(21)36-22)13-14-31(23)26(32)17-25(27)35-15-5-7-20-6-4-11-29-18-20/h2-4,6,8-9,11,16-18H,5,7,10,12-15,19H2,1H3
• InChIKey: VCWUWGRNYYSIHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(1-benzofuran-2-ylmethyl)-7-oxo-9-[3-(pyridin-3-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(1-benzofuran-2-ylmethyl)-7-oxo-9-[3-(pyridin-3-yl)propoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(1-benzofuran-2-ylmethyl)-7-oxo-9-[3-(3-pyridinyl)propoxy]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.048523765
• LogD (pH = 7.4): 2.0431488
• Log P: 2.5646052
• 摩尔折射率: 137.4827 cm^3
• 极化性: 53.195774 Å^3
• 极化表面积: 85.11 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: 0
• Log P: 3.78
• LOG S: -4.23
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 8