1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 520992
• 分子式: C16H16Cl2N2O2S
• 平均质量: 371.28144
• 单一同位素质量: 370.03095412
• SMILES: N1(C(=O)Cc2nc(sc2)C)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)c1ccc(c(c1)Cl)Cl)Cc1csc(n1)C
• InChI: InChI=1S/C16H16Cl2N2O2S/c1-10-19-12(9-23-10)7-16(21)20-4-5-22-15(8-20)11-2-3-13(17)14(18)6-11/h2-3,6,9,15H,4-5,7-8H2,1H3
• InChIKey: JHAMBPWLBRVZQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: 2-(3,4-dichlorophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)acetyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1915832
• LogD (pH = 7.4): 3.1929235
• Log P: 3.1929405
• 摩尔折射率: 91.2252 cm^3
• 极化性: 35.53866 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 3.39
• LOG S: -4.8
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3