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

• ChemBase编号: 683498
• 分子式: C18H21N3OS
• 平均质量: 327.44384
• 单一同位素质量: 327.14053331
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCc1nc(sc1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NCc1csc(n1)C
• InChI: InChI=1S/C18H21N3OS/c1-10-5-6-11(2)18-17(10)15(12(3)20-18)7-16(22)19-8-14-9-23-13(4)21-14/h5-6,9,20H,7-8H2,1-4H3,(H,19,22)
• InChIKey: SBZXHHSTOZXLEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.270264
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9397018
• LogD (pH = 7.4): 2.9406836
• Log P: 2.9406962
• 摩尔折射率: 94.1426 cm^3
• 极化性: 36.675278 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 2.55
• LOG S: -3.77
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4