[(2-chloro-6-fluorophenyl)methyl](ethyl){[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}amine

• ChemBase编号: 840394
• 分子式: C17H21ClFN3OS
• 平均质量: 369.8845432
• 单一同位素质量: 369.10778921
• SMILES: c1(ncc(s1)CN(Cc1c(Cl)cccc1F)CC)N1CCOCC1
• Canonical SMILES: CCN(Cc1c(F)cccc1Cl)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C17H21ClFN3OS/c1-2-21(12-14-15(18)4-3-5-16(14)19)11-13-10-20-17(24-13)22-6-8-23-9-7-22/h3-5,10H,2,6-9,11-12H2,1H3
• InChIKey: CNCYNHIJMAETLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chloro-6-fluorophenyl)methyl](ethyl){[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}amine
• IUPAC传统名: [(2-chloro-6-fluorophenyl)methyl](ethyl){[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}amine
• 别名: (2-chloro-6-fluorobenzyl)ethyl[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1970015
• LogD (pH = 7.4): 4.0702257
• Log P: 4.107696
• 摩尔折射率: 96.952 cm^3
• 极化性: 36.642406 Å^3
• 极化表面积: 28.6 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: 0
• Log P: 2.13
• LOG S: -2.71
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6