N-[2-(1H-indol-1-yl)ethyl]-N-methyl-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 547039
• 分子式: C19H17N3OS2
• 平均质量: 367.48778
• 单一同位素质量: 367.08130418
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: CN(C(=O)c1csc(n1)c1cccs1)CCn1ccc2c1cccc2
• InChI: InChI=1S/C19H17N3OS2/c1-21(10-11-22-9-8-14-5-2-3-6-16(14)22)19(23)15-13-25-18(20-15)17-7-4-12-24-17/h2-9,12-13H,10-11H2,1H3
• InChIKey: HYZXSLZPCCVKHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-(indol-1-yl)ethyl]-N-methyl-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• 别名: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-2-(2-thienyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.2419586
• LogD (pH = 7.4): 4.2419586
• Log P: 4.2419586
• 摩尔折射率: 111.8299 cm^3
• 极化性: 40.21883 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.9
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5