4-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-N-methyl-1,3-thiazol-2-amine

• ChemBase编号: 699922
• 分子式: C15H15Cl2N3O2S
• 平均质量: 372.2695
• 单一同位素质量: 371.0262031
• SMILES: c1(nc(sc1)NC)C(=O)N1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H15Cl2N3O2S/c1-18-15-19-12(8-23-15)14(21)20-4-5-22-13(7-20)9-2-3-10(16)11(17)6-9/h2-3,6,8,13H,4-5,7H2,1H3,(H,18,19)
• InChIKey: SJRCBJFAQFWMNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.207565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2467308
• LogD (pH = 7.4): 3.2467384
• Log P: 3.2467387
• 摩尔折射率: 92.4002 cm^3
• 极化性: 34.758415 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.08
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3