N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(dimethylamino)quinolin-3-yl]methyl}-3-methylthiophene-2-carboxamide

• ChemBase编号: 526756
• 分子式: C26H24ClN3O3S
• 平均质量: 494.00506
• 单一同位素质量: 493.12269032
• SMILES: c1(c(nc2c(c1)ccc(c2)Cl)N(C)C)CN(C(=O)c1c(ccs1)C)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CN(C(=O)c1sccc1C)Cc1ccc2c(c1)OCO2)N(C)C
• InChI: InChI=1S/C26H24ClN3O3S/c1-16-8-9-34-24(16)26(31)30(13-17-4-7-22-23(10-17)33-15-32-22)14-19-11-18-5-6-20(27)12-21(18)28-25(19)29(2)3/h4-12H,13-15H2,1-3H3
• InChIKey: QGTQKPAFMFXKEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(dimethylamino)quinolin-3-yl]methyl}-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(dimethylamino)quinolin-3-yl]methyl}-3-methylthiophene-2-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(dimethylamino)-3-quinolinyl]methyl}-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 6.172493
• LogD (pH = 7.4): 6.23309
• Log P: 6.2339215
• 摩尔折射率: 135.3212 cm^3
• 极化性: 52.211567 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.55
• LOG S: -6.18
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5