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

• ChemBase编号: 533090
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCCc1nc(sc1)N
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NCCc1csc(n1)N
• InChI: InChI=1S/C18H22N4OS/c1-10-4-5-11(2)17-16(10)14(12(3)21-17)8-15(23)20-7-6-13-9-24-18(19)22-13/h4-5,9,21H,6-8H2,1-3H3,(H2,19,22)(H,20,23)
• InChIKey: OSXXQLAXZIUSBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.613434
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.8509204
• LogD (pH = 7.4): 2.9091692
• Log P: 2.9099681
• 摩尔折射率: 98.575 cm^3
• 极化性: 37.886898 Å^3
• 极化表面积: 83.8 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: 3
• Log P: 2.18
• LOG S: -3.56
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 5