N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 690148
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)Cc1nc(sc1)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)Cc1csc(n1)C)C
• InChI: InChI=1S/C19H23N3OS/c1-5-17-12(3)16-7-11(2)6-14(19(16)22-17)9-20-18(23)8-15-10-24-13(4)21-15/h6-7,10,22H,5,8-9H2,1-4H3,(H,20,23)
• InChIKey: URNHONHXOWEOTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.462211
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.7662392
• LogD (pH = 7.4): 3.7675798
• Log P: 3.767597
• 摩尔折射率: 98.8168 cm^3
• 极化性: 38.51712 Å^3
• 极化表面积: 57.78 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: 2
• Log P: 3.08
• LOG S: -4.31
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5