2-[2-(4-chlorophenyl)morpholin-4-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 497540
• 分子式: C14H14ClN3O2S
• 平均质量: 323.79786
• 单一同位素质量: 323.04952538
• SMILES: c1(nc(cs1)C(=O)N)N1CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)c1scc(n1)C(=O)N
• InChI: InChI=1S/C14H14ClN3O2S/c15-10-3-1-9(2-4-10)12-7-18(5-6-20-12)14-17-11(8-21-14)13(16)19/h1-4,8,12H,5-7H2,(H2,16,19)
• InChIKey: HKXHYQKATVFBDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-chlorophenyl)morpholin-4-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[2-(4-chlorophenyl)morpholin-4-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-[2-(4-chlorophenyl)morpholin-4-yl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.210562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8306065
• LogD (pH = 7.4): 2.8306077
• Log P: 2.8306074
• 摩尔折射率: 82.0368 cm^3
• 极化性: 30.965178 Å^3
• 极化表面积: 68.45 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: 0.94
• LOG S: -2.36
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 3