4-chloro-5-({[(2-fluorophenyl)methyl](2-methoxyethyl)amino}methyl)-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase编号: 714891
• 分子式: C16H21ClFN3OS
• 平均质量: 357.8738432
• 单一同位素质量: 357.10778921
• SMILES: n1c(sc(c1Cl)CN(Cc1c(F)cccc1)CCOC)N(C)C
• Canonical SMILES: COCCN(Cc1ccccc1F)Cc1sc(nc1Cl)N(C)C
• InChI: InChI=1S/C16H21ClFN3OS/c1-20(2)16-19-15(17)14(23-16)11-21(8-9-22-3)10-12-6-4-5-7-13(12)18/h4-7H,8-11H2,1-3H3
• InChIKey: VFVCHGSTLWOFED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-5-({[(2-fluorophenyl)methyl](2-methoxyethyl)amino}methyl)-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 4-chloro-5-({[(2-fluorophenyl)methyl](2-methoxyethyl)amino}methyl)-N,N-dimethyl-1,3-thiazol-2-amine
• 别名: 4-chloro-5-{[(2-fluorobenzyl)(2-methoxyethyl)amino]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5094602
• LogD (pH = 7.4): 4.124912
• Log P: 4.14259
• 摩尔折射率: 95.2337 cm^3
• 极化性: 35.598343 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.77
• LOG S: -4.02
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8