4-chloro-N,N-dimethyl-5-[(2-phenylmorpholin-4-yl)methyl]-1,3-thiazol-2-amine

• ChemBase编号: 593086
• 分子式: C16H20ClN3OS
• 平均质量: 337.8675
• 单一同位素质量: 337.10156096
• SMILES: n1c(sc(c1Cl)CN1CC(OCC1)c1ccccc1)N(C)C
• Canonical SMILES: Clc1nc(sc1CN1CCOC(C1)c1ccccc1)N(C)C
• InChI: InChI=1S/C16H20ClN3OS/c1-19(2)16-18-15(17)14(22-16)11-20-8-9-21-13(10-20)12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3
• InChIKey: OXWCMTFLIHMVAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N,N-dimethyl-5-[(2-phenylmorpholin-4-yl)methyl]-1,3-thiazol-2-amine
• IUPAC传统名: 4-chloro-N,N-dimethyl-5-[(2-phenylmorpholin-4-yl)methyl]-1,3-thiazol-2-amine
• 别名: 4-chloro-N,N-dimethyl-5-[(2-phenylmorpholin-4-yl)methyl]-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): 3.2774777
• LogD (pH = 7.4): 3.8715937
• Log P: 3.8881302
• 摩尔折射率: 92.7185 cm^3
• 极化性: 35.16552 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.44
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4