N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1H-indole-6-carboxamide

• ChemBase编号: 424687
• 分子式: C16H16ClN3OS
• 平均质量: 333.83574
• 单一同位素质量: 333.07026083
• SMILES: s1c(c(nc1CCNC(=O)c1cc2n(ccc2cc1)C)C)Cl
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C16H16ClN3OS/c1-10-15(17)22-14(19-10)5-7-18-16(21)12-4-3-11-6-8-20(2)13(11)9-12/h3-4,6,8-9H,5,7H2,1-2H3,(H,18,21)
• InChIKey: NPFILUMBQYCERV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1H-indole-6-carboxamide
• IUPAC传统名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-1-methylindole-6-carboxamide
• 别名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1H-indole-6-carboxamide

理论计算性质

JChem

• 极化性: 34.874336 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.982766
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.964829
• LogD (pH = 7.4): 2.9648557
• Log P: 2.9648561
• 摩尔折射率: 88.4199 cm^3

Provided by Chembridge

• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.56