N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(dimethylamino)quinolin-3-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 417360
• 分子式: C26H25ClN4O3S
• 平均质量: 509.0197
• 单一同位素质量: 508.13358936
• SMILES: c1(c(nc2c(c1)ccc(c2)Cl)N(C)C)CN(C(=O)Cc1nc(sc1)C)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Cc1scc(n1)CC(=O)N(Cc1cc2ccc(cc2nc1N(C)C)Cl)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H25ClN4O3S/c1-16-28-21(14-35-16)11-25(32)31(12-17-4-7-23-24(8-17)34-15-33-23)13-19-9-18-5-6-20(27)10-22(18)29-26(19)30(2)3/h4-10,14H,11-13,15H2,1-3H3
• InChIKey: YYANVMBBAKNLNU-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}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(dimethylamino)quinolin-3-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(dimethylamino)-3-quinolinyl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.892696
• LogD (pH = 7.4): 4.954643
• Log P: 4.955492
• 摩尔折射率: 136.7186 cm^3
• 极化性: 53.383522 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.28
• LOG S: -5.49
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6