methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl][(1-methyl-1H-indol-2-yl)methyl]amine

• ChemBase编号: 372511
• 分子式: C17H21N3S
• 平均质量: 299.43374
• 单一同位素质量: 299.14561869
• SMILES: c1(n(c2c(c1)cccc2)C)CN(CCc1c(ncs1)C)C
• Canonical SMILES: CN(Cc1cc2c(n1C)cccc2)CCc1scnc1C
• InChI: InChI=1S/C17H21N3S/c1-13-17(21-12-18-13)8-9-19(2)11-15-10-14-6-4-5-7-16(14)20(15)3/h4-7,10,12H,8-9,11H2,1-3H3
• InChIKey: SKAFIPKIRMUQSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl][(1-methyl-1H-indol-2-yl)methyl]amine
• IUPAC传统名: methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl][(1-methylindol-2-yl)methyl]amine
• 别名: N-methyl-N-[(1-methyl-1H-indol-2-yl)methyl]-2-(4-methyl-1,3-thiazol-5-yl)ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.015100675
• LogD (pH = 7.4): 1.6482428
• Log P: 3.0928185
• 摩尔折射率: 89.5234 cm^3
• 极化性: 35.25631 Å^3
• 极化表面积: 21.06 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: 0
• Log P: 3.09
• LOG S: -3.02
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5