methyl 3-[(2-methylphenyl)methyl]-9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 570895
• 分子式: C26H35N3O4
• 平均质量: 453.5738
• 单一同位素质量: 453.26275662
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(C)cccc1)CC2)OCC1CN(CCC1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCN(C2)C)cc(=O)n2c1CCN(CC2)Cc1ccccc1C
• InChI: InChI=1S/C26H35N3O4/c1-19-7-4-5-9-21(19)17-28-12-10-22-25(26(31)32-3)23(15-24(30)29(22)14-13-28)33-18-20-8-6-11-27(2)16-20/h4-5,7,9,15,20H,6,8,10-14,16-18H2,1-3H3
• InChIKey: XCQQYZNJGNCEAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2-methylphenyl)methyl]-9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(2-methylphenyl)methyl]-9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2-methylbenzyl)-9-[(1-methyl-3-piperidinyl)methoxy]-7-oxo-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.5490816
• LogD (pH = 7.4): -0.39326975
• Log P: 2.2878351
• 摩尔折射率: 132.1639 cm^3
• 极化性: 50.13054 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.2
• LOG S: -2.54
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6