methyl 3-[(3-hydroxy-4-methoxyphenyl)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: 369644
• 分子式: C27H31N3O6
• 平均质量: 493.55154
• 单一同位素质量: 493.22128573
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(c(cc1)OC)O)OCCCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CCN(CC2)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C27H31N3O6/c1-34-23-8-7-20(15-22(23)31)18-29-11-9-21-26(27(33)35-2)24(16-25(32)30(21)13-12-29)36-14-4-6-19-5-3-10-28-17-19/h3,5,7-8,10,15-17,31H,4,6,9,11-14,18H2,1-2H3
• InChIKey: ASAKUNRPOBQFDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3-hydroxy-4-methoxyphenyl)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-[(3-hydroxy-4-methoxyphenyl)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-(3-hydroxy-4-methoxybenzyl)-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

• Acid pKa: 9.852553
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.29803708
• LogD (pH = 7.4): 1.8891622
• Log P: 2.0242443
• 摩尔折射率: 137.2082 cm^3
• 极化性: 51.96522 Å^3
• 极化表面积: 101.43 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.05
• 极化表面积: 103.12 Å^2
• 可自由旋转的化学键: 8