3-[(4-acetyl-1,4-diazepan-1-yl)methyl]-5,6,7-trimethoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 589889
• 分子式: C20H27N3O5
• 平均质量: 389.44548
• 单一同位素质量: 389.19507098
• SMILES: c1(cc2c([nH]c1=O)cc(c(c2OC)OC)OC)CN1CCN(C(=O)C)CCC1
• Canonical SMILES: COc1cc2[nH]c(=O)c(cc2c(c1OC)OC)CN1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C20H27N3O5/c1-13(24)23-7-5-6-22(8-9-23)12-14-10-15-16(21-20(14)25)11-17(26-2)19(28-4)18(15)27-3/h10-11H,5-9,12H2,1-4H3,(H,21,25)
• InChIKey: AZHCZPGTNBYDJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-acetyl-1,4-diazepan-1-yl)methyl]-5,6,7-trimethoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[(4-acetyl-1,4-diazepan-1-yl)methyl]-5,6,7-trimethoxy-1H-quinolin-2-one
• 别名: 3-[(4-acetyl-1,4-diazepan-1-yl)methyl]-5,6,7-trimethoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.366749
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7085066
• LogD (pH = 7.4): -0.16845293
• Log P: 0.08162807
• 摩尔折射率: 107.7141 cm^3
• 极化性: 40.483227 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.57
• 极化表面积: 84.1 Å^2
• 可自由旋转的化学键: 5