2-(4-chlorophenyl)-4-[2-(pyridin-3-yl)-1,3-thiazole-4-carbonyl]morpholine

• ChemBase编号: 662438
• 分子式: C19H16ClN3O2S
• 平均质量: 385.86724
• 单一同位素质量: 385.06517545
• SMILES: c1(nc(sc1)c1cnccc1)C(=O)N1CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)C(=O)c1csc(n1)c1cccnc1
• InChI: InChI=1S/C19H16ClN3O2S/c20-15-5-3-13(4-6-15)17-11-23(8-9-25-17)19(24)16-12-26-18(22-16)14-2-1-7-21-10-14/h1-7,10,12,17H,8-9,11H2
• InChIKey: BHKFWICEYDUMBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-4-[2-(pyridin-3-yl)-1,3-thiazole-4-carbonyl]morpholine
• IUPAC传统名: 2-(4-chlorophenyl)-4-[2-(pyridin-3-yl)-1,3-thiazole-4-carbonyl]morpholine
• 别名: 2-(4-chlorophenyl)-4-[(2-pyridin-3-yl-1,3-thiazol-4-yl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2810168
• LogD (pH = 7.4): 3.2926133
• Log P: 3.2927635
• 摩尔折射率: 110.873 cm^3
• 极化性: 39.14141 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -4.14
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3