1-(2-chloroprop-2-en-1-yl)-3-{[(2,2-dimethyloxan-4-yl)amino]methyl}-6,7-dimethoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 480739
• 分子式: C22H29ClN2O4
• 平均质量: 420.92966
• 单一同位素质量: 420.1815851
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CNC1CC(OCC1)(C)C)CC(=C)Cl
• Canonical SMILES: COc1cc2cc(CNC3CCOC(C3)(C)C)c(=O)n(c2cc1OC)CC(=C)Cl
• InChI: InChI=1S/C22H29ClN2O4/c1-14(23)13-25-18-10-20(28-5)19(27-4)9-15(18)8-16(21(25)26)12-24-17-6-7-29-22(2,3)11-17/h8-10,17,24H,1,6-7,11-13H2,2-5H3
• InChIKey: LVOKTLUCSIMVNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloroprop-2-en-1-yl)-3-{[(2,2-dimethyloxan-4-yl)amino]methyl}-6,7-dimethoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-(2-chloroprop-2-en-1-yl)-3-{[(2,2-dimethyloxan-4-yl)amino]methyl}-6,7-dimethoxyquinolin-2-one
• 别名: 1-(2-chloro-2-propen-1-yl)-3-{[(2,2-dimethyltetrahydro-2H-pyran-4-yl)amino]methyl}-6,7-dimethoxy-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.892969
• LogD (pH = 7.4): 0.44520268
• Log P: 2.2126944
• 摩尔折射率: 115.2968 cm^3
• 极化性: 44.532776 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.47
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5