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

• ChemBase编号: 684207
• 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)NCCc1nccs1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NCCc1nccs1
• InChI: InChI=1S/C18H21N3OS/c1-11-4-5-12(2)18-17(11)14(13(3)21-18)10-15(22)19-7-6-16-20-8-9-23-16/h4-5,8-9,21H,6-7,10H2,1-3H3,(H,19,22)
• InChIKey: ZGSIWQGCGQTNRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1,3-thiazol-2-yl)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[2-(1,3-thiazol-2-yl)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[2-(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: 15.516264
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0459545
• LogD (pH = 7.4): 3.0463338
• Log P: 3.0463388
• 摩尔折射率: 94.2505 cm^3
• 极化性: 36.76049 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: 3.04
• LOG S: -4.18
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5