methyl 3-[(4-ethoxyphenyl)methyl]-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: 419451
• 分子式: C28H33N3O5
• 平均质量: 491.57872
• 单一同位素质量: 491.24202117
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(cc1)OCC)OCCCc1cnccc1)C(=O)OC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCCCc1cccnc1
• InChI: InChI=1S/C28H33N3O5/c1-3-35-23-10-8-22(9-11-23)20-30-14-12-24-27(28(33)34-2)25(18-26(32)31(24)16-15-30)36-17-5-7-21-6-4-13-29-19-21/h4,6,8-11,13,18-19H,3,5,7,12,14-17,20H2,1-2H3
• InChIKey: IKXGETUALUTSGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(4-ethoxyphenyl)methyl]-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-[(4-ethoxyphenyl)methyl]-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-(4-ethoxybenzyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.45591995
• LogD (pH = 7.4): 2.3489165
• Log P: 2.6846175
• 摩尔折射率: 139.9759 cm^3
• 极化性: 53.183163 Å^3
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.67
• LOG S: -4.18
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 8