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

• ChemBase编号: 419586
• 分子式: C29H27N3O5
• 平均质量: 497.54178
• 单一同位素质量: 497.19507098
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1cc3c(cc1)cccc3)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C29H27N3O5/c1-36-29(35)28-24-11-13-31(26(33)17-20-9-10-21-6-2-3-7-22(21)16-20)14-15-32(24)27(34)18-25(28)37-19-23-8-4-5-12-30-23/h2-10,12,16,18H,11,13-15,17,19H2,1H3
• InChIKey: WFZPSMATWGCBMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(naphthalen-2-yl)acetyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[2-(naphthalen-2-yl)acetyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2-naphthylacetyl)-7-oxo-9-(2-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1520863
• LogD (pH = 7.4): 2.1598606
• Log P: 2.1599605
• 摩尔折射率: 139.7166 cm^3
• 极化性: 54.232605 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.15
• LOG S: -5.53
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 6