methyl 3-(naphthalen-1-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: 385715
• 分子式: C30H31N3O4
• 平均质量: 497.58484
• 单一同位素质量: 497.23145649
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c3c(ccc1)cccc3)CC2)OCCCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CCN(CC2)Cc1cccc2c1cccc2
• InChI: InChI=1S/C30H31N3O4/c1-36-30(35)29-26-13-15-32(21-24-11-4-10-23-9-2-3-12-25(23)24)16-17-33(26)28(34)19-27(29)37-18-6-8-22-7-5-14-31-20-22/h2-5,7,9-12,14,19-20H,6,8,13,15-18,21H2,1H3
• InChIKey: XOIKPQYMNZUFIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(naphthalen-1-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-(naphthalen-1-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-naphthylmethyl)-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): 0.43051827
• LogD (pH = 7.4): 2.4723032
• Log P: 3.4749575
• 摩尔折射率: 145.2143 cm^3
• 极化性: 56.333694 Å^3
• 极化表面积: 71.97 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: 6
• 质子供体: 0
• Log P: 4.39
• LOG S: -4.92
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 8