N-(isoquinolin-5-ylmethyl)-N,2-dimethyl-4-phenyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 598189
• 分子式: C22H19N3OS
• 平均质量: 373.47076
• 单一同位素质量: 373.12488324
• SMILES: c1(c(nc(s1)C)c1ccccc1)C(=O)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: Cc1sc(c(n1)c1ccccc1)C(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C22H19N3OS/c1-15-24-20(16-7-4-3-5-8-16)21(27-15)22(26)25(2)14-18-10-6-9-17-13-23-12-11-19(17)18/h3-13H,14H2,1-2H3
• InChIKey: BLJBKLBGUWUVCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N,2-dimethyl-4-phenyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N,2-dimethyl-4-phenyl-1,3-thiazole-5-carboxamide
• 别名: N-(5-isoquinolinylmethyl)-N,2-dimethyl-4-phenyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.605317
• LogD (pH = 7.4): 3.7132692
• Log P: 3.7148883
• 摩尔折射率: 108.0331 cm^3
• 极化性: 43.59722 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.88
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4