N,3,4,7-tetramethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 622080
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: Cc1ncsc1CCN(C(=O)c1[nH]c2c(c1C)c(C)ccc2C)C
• InChI: InChI=1S/C19H23N3OS/c1-11-6-7-12(2)17-16(11)13(3)18(21-17)19(23)22(5)9-8-15-14(4)20-10-24-15/h6-7,10,21H,8-9H2,1-5H3
• InChIKey: LHIROIGBWJBGGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.206425
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7656744
• LogD (pH = 7.4): 3.7659981
• Log P: 3.7660022
• 摩尔折射率: 100.0794 cm^3
• 极化性: 38.31146 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: 2.24
• LOG S: -3.6
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4