(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl})amine

• ChemBase编号: 422863
• 分子式: C19H21N3S2
• 平均质量: 355.52014
• 单一同位素质量: 355.11768969
• SMILES: c1(ncc(s1)CNCCc1nc2c(s1)CCC2)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1ncc(s1)CNCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C19H21N3S2/c1-13-5-2-3-6-15(13)19-21-12-14(23-19)11-20-10-9-18-22-16-7-4-8-17(16)24-18/h2-3,5-6,12,20H,4,7-11H2,1H3
• InChIKey: WMGCFZGCTRBQHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl})amine
• IUPAC传统名: (2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl})amine
• 别名: 2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-N-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5736502
• LogD (pH = 7.4): 3.106657
• Log P: 4.5685043
• 摩尔折射率: 110.6842 cm^3
• 极化性: 39.1083 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.6
• LOG S: -3.86
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 6