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

• ChemBase编号: 355593
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N(C(c1nc(sc1C)C)C)C
• Canonical SMILES: Cc1sc(c(n1)C(N(C(=O)c1[nH]c2c(c1C)c(C)ccc2C)C)C)C
• InChI: InChI=1S/C20H25N3OS/c1-10-8-9-11(2)17-16(10)12(3)18(22-17)20(24)23(7)13(4)19-14(5)25-15(6)21-19/h8-9,13,22H,1-7H3
• InChIKey: LPMRHKAQTBZCRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.192157
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.62941
• LogD (pH = 7.4): 4.6326513
• Log P: 4.6326933
• 摩尔折射率: 104.3071 cm^3
• 极化性: 40.07372 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.21
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3