methyl 3-[(3-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: 364165
• 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)Cc1cc(OC)ccc1)OCCN1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(CC2)Cc1cccc(c1)OC
• InChI: InChI=1S/C26H35N3O5/c1-32-21-8-6-7-20(17-21)19-28-12-9-22-25(26(31)33-2)23(18-24(30)29(22)14-13-28)34-16-15-27-10-4-3-5-11-27/h6-8,17-18H,3-5,9-16,19H2,1-2H3
• InChIKey: JZXGQHDURVRTMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3-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-[(3-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-(3-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): -3.10784
• LogD (pH = 7.4): 0.17727388
• Log P: 1.9567896
• 摩尔折射率: 133.5767 cm^3
• 极化性: 50.889584 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: -1.51
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7