{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}[1-(4-methylpyridin-2-yl)propyl]amine

• ChemBase编号: 739915
• 分子式: C20H23N3S
• 平均质量: 337.48172
• 单一同位素质量: 337.16126875
• SMILES: c1(ncc(s1)CNC(c1nccc(c1)C)CC)c1c(C)cccc1
• Canonical SMILES: CCC(c1nccc(c1)C)NCc1cnc(s1)c1ccccc1C
• InChI: InChI=1S/C20H23N3S/c1-4-18(19-11-14(2)9-10-21-19)22-12-16-13-23-20(24-16)17-8-6-5-7-15(17)3/h5-11,13,18,22H,4,12H2,1-3H3
• InChIKey: GQUVRNRKKCNGQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}[1-(4-methylpyridin-2-yl)propyl]amine
• IUPAC传统名: {[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}[1-(4-methylpyridin-2-yl)propyl]amine
• 别名: N-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-1-(4-methylpyridin-2-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1235573
• LogD (pH = 7.4): 4.728138
• Log P: 5.053999
• 摩尔折射率: 110.4339 cm^3
• 极化性: 39.52319 Å^3
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -2.04
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 6