methyl 3-[(4-ethoxyphenyl)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: 343273
• 分子式: C26H29N3O5
• 平均质量: 463.52556
• 单一同位素质量: 463.21072104
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(cc1)OCC)OCc1cnccc1)C(=O)OC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCc1cccnc1
• InChI: InChI=1S/C26H29N3O5/c1-3-33-21-8-6-19(7-9-21)17-28-12-10-22-25(26(31)32-2)23(15-24(30)29(22)14-13-28)34-18-20-5-4-11-27-16-20/h4-9,11,15-16H,3,10,12-14,17-18H2,1-2H3
• InChIKey: NNLYRRXROZGISU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(4-ethoxyphenyl)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-[(4-ethoxyphenyl)methyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(4-ethoxybenzyl)-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): -0.057764385
• LogD (pH = 7.4): 1.6203314
• Log P: 1.9513876
• 摩尔折射率: 130.6199 cm^3
• 极化性: 49.57502 Å^3
• 极化表面积: 81.2 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: 2.96
• LOG S: -3.13
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 6