[1-(2-methyl-1,3-thiazol-4-yl)ethyl]({[2-methyl-1-(2-methylpropyl)-1H-indol-3-yl]methyl})amine

• ChemBase编号: 370495
• 分子式: C20H27N3S
• 平均质量: 341.51348
• 单一同位素质量: 341.19256888
• SMILES: n1(c(c(c2c1cccc2)CNC(c1nc(sc1)C)C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1cccc2)CNC(c1csc(n1)C)C)C
• InChI: InChI=1S/C20H27N3S/c1-13(2)11-23-15(4)18(17-8-6-7-9-20(17)23)10-21-14(3)19-12-24-16(5)22-19/h6-9,12-14,21H,10-11H2,1-5H3
• InChIKey: ANMACBWYXMHNBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-methyl-1,3-thiazol-4-yl)ethyl]({[2-methyl-1-(2-methylpropyl)-1H-indol-3-yl]methyl})amine
• IUPAC传统名: [1-(2-methyl-1,3-thiazol-4-yl)ethyl]({[2-methyl-1-(2-methylpropyl)indol-3-yl]methyl})amine
• 别名: N-[(1-isobutyl-2-methyl-1H-indol-3-yl)methyl]-1-(2-methyl-1,3-thiazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.109252
• LogD (pH = 7.4): 3.834281
• Log P: 4.454464
• 摩尔折射率: 102.4165 cm^3
• 极化性: 40.795635 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.18
• LOG S: -4.25
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 6