4-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-N-methyl-1,3-thiazol-2-amine

• ChemBase编号: 515251
• 分子式: C15H17Cl2N3OS
• 平均质量: 358.28598
• 单一同位素质量: 357.04693854
• SMILES: n1c(scc1CN1CC(c2cc(c(cc2)Cl)Cl)OCC1)NC
• Canonical SMILES: CNc1scc(n1)CN1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H17Cl2N3OS/c1-18-15-19-11(9-22-15)7-20-4-5-21-14(8-20)10-2-3-12(16)13(17)6-10/h2-3,6,9,14H,4-5,7-8H2,1H3,(H,18,19)
• InChIKey: XXGKWUYGTBQVNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-N-methyl-1,3-thiazol-2-amine
• IUPAC传统名: 4-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-N-methyl-1,3-thiazol-2-amine
• 别名: 4-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-N-methyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.687544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4742093
• LogD (pH = 7.4): 3.5841658
• Log P: 3.5857644
• 摩尔折射率: 91.9209 cm^3
• 极化性: 35.18622 Å^3
• 极化表面积: 37.39 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: 1
• Log P: 2.6
• LOG S: -3.02
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 4