methyl 3-[(3-hydroxyphenyl)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: 537905
• 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)Cc1cc(O)ccc1)OCCCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CCN(CC2)Cc1cccc(c1)O
• InChI: InChI=1S/C26H29N3O5/c1-33-26(32)25-22-9-11-28(18-20-5-2-8-21(30)15-20)12-13-29(22)24(31)16-23(25)34-14-4-7-19-6-3-10-27-17-19/h2-3,5-6,8,10,15-17,30H,4,7,9,11-14,18H2,1H3
• InChIKey: BEFOFBRFYKOPET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3-hydroxyphenyl)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-hydroxyphenyl)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-hydroxybenzyl)-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: 9.420052
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.1890204
• LogD (pH = 7.4): 1.9545771
• Log P: 2.1819155
• 摩尔折射率: 130.745 cm^3
• 极化性: 49.433674 Å^3
• 极化表面积: 92.2 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: 1
• Log P: 2.55
• LOG S: -4.2
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 8