N-(isoquinolin-5-ylmethyl)-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 404929
• 分子式: C17H17N3OS
• 平均质量: 311.40138
• 单一同位素质量: 311.10923318
• SMILES: n1c(CC(=O)N(Cc2c3c(cncc3)ccc2)C)csc1C
• Canonical SMILES: O=C(N(Cc1cccc2c1ccnc2)C)Cc1csc(n1)C
• InChI: InChI=1S/C17H17N3OS/c1-12-19-15(11-22-12)8-17(21)20(2)10-14-5-3-4-13-9-18-7-6-16(13)14/h3-7,9,11H,8,10H2,1-2H3
• InChIKey: OGQRXGNLPGRVJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-(5-isoquinolinylmethyl)-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8044488
• LogD (pH = 7.4): 1.9137526
• Log P: 1.915389
• 摩尔折射率: 87.1642 cm^3
• 极化性: 34.63341 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: 1.39
• LOG S: -2.66
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4