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

• ChemBase编号: 656981
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N(C(c1nccs1)C)C
• Canonical SMILES: O=C(N(C(c1nccs1)C)C)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C19H23N3OS/c1-11-6-7-12(2)18-17(11)15(13(3)21-18)10-16(23)22(5)14(4)19-20-8-9-24-19/h6-9,14,21H,10H2,1-5H3
• InChIKey: FTCBYXGGUNDYPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.96477
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.601599
• LogD (pH = 7.4): 3.6017642
• Log P: 3.6017663
• 摩尔折射率: 98.9417 cm^3
• 极化性: 38.604416 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 3.74
• LOG S: -4.88
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4