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

• ChemBase编号: 325024
• 分子式: C14H15F3N2S
• 平均质量: 300.3425096
• 单一同位素质量: 300.09080415
• SMILES: c1(c(c(CN(CCc2c(ncs2)C)C)ccc1F)F)F
• Canonical SMILES: CN(Cc1ccc(c(c1F)F)F)CCc1scnc1C
• InChI: InChI=1S/C14H15F3N2S/c1-9-12(20-8-18-9)5-6-19(2)7-10-3-4-11(15)14(17)13(10)16/h3-4,8H,5-7H2,1-2H3
• InChIKey: REMWEGHMOSBCCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2145851
• LogD (pH = 7.4): 2.8805447
• Log P: 3.278485
• 摩尔折射率: 74.3119 cm^3
• 极化性: 27.39857 Å^3
• 极化表面积: 16.13 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: 2.78
• LOG S: -2.76
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 5