{[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]methyl}({[2-methyl-1-(2-methylpropyl)-1H-indol-3-yl]methyl})amine

• ChemBase编号: 644812
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: n1(c(c(c2c1cccc2)CNCc1sc(nc1C)COC)C)CC(C)C
• Canonical SMILES: COCc1sc(c(n1)C)CNCc1c2ccccc2n(c1C)CC(C)C
• InChI: InChI=1S/C21H29N3OS/c1-14(2)12-24-16(4)18(17-8-6-7-9-19(17)24)10-22-11-20-15(3)23-21(26-20)13-25-5/h6-9,14,22H,10-13H2,1-5H3
• InChIKey: MVDOQMVXOOVFLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]methyl}({[2-methyl-1-(2-methylpropyl)-1H-indol-3-yl]methyl})amine
• IUPAC传统名: {[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]methyl}({[2-methyl-1-(2-methylpropyl)indol-3-yl]methyl})amine
• 别名: 1-(1-isobutyl-2-methyl-1H-indol-3-yl)-N-{[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1477871
• LogD (pH = 7.4): 2.8438377
• Log P: 3.893916
• 摩尔折射率: 109.2738 cm^3
• 极化性: 43.304108 Å^3
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.6
• LOG S: -3.98
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 8