methyl 3-[(4-methoxyphenyl)methyl]-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 378617
• 分子式: C26H35N3O5
• 平均质量: 469.5732
• 单一同位素质量: 469.25767124
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(cc1)OC)OCCN1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C26H35N3O5/c1-32-21-8-6-20(7-9-21)19-28-13-10-22-25(26(31)33-2)23(18-24(30)29(22)15-14-28)34-17-16-27-11-4-3-5-12-27/h6-9,18H,3-5,10-17,19H2,1-2H3
• InChIKey: BAYRWYFNVFWRRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(4-methoxyphenyl)methyl]-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(4-methoxyphenyl)methyl]-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(4-methoxybenzyl)-7-oxo-9-[2-(1-piperidinyl)ethoxy]-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): -3.103337
• LogD (pH = 7.4): 0.17977995
• Log P: 1.9567896
• 摩尔折射率: 133.5767 cm^3
• 极化性: 50.889553 Å^3
• 极化表面积: 71.55 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: 3.49
• LOG S: -1.57
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7