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

• ChemBase编号: 395755
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: c1(C(=O)N(Cc2c3c(cncc3)ccc2)C)c(nc(s1)OC)C
• Canonical SMILES: COc1nc(c(s1)C(=O)N(Cc1cccc2c1ccnc2)C)C
• InChI: InChI=1S/C17H17N3O2S/c1-11-15(23-17(19-11)22-3)16(21)20(2)10-13-6-4-5-12-9-18-8-7-14(12)13/h4-9H,10H2,1-3H3
• InChIKey: XNYUHPJWTKITNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.107139
• LogD (pH = 7.4): 2.2150779
• Log P: 2.2166967
• 摩尔折射率: 89.3562 cm^3
• 极化性: 35.123425 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 1.4
• LOG S: -2.78
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4