N-(2-hydroxy-2-phenylethyl)-2-(2-methyl-1,3-thiazol-4-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 753711
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: n1c(CC(=O)N(CC(c2ccccc2)O)Cc2ccncc2)csc1C
• Canonical SMILES: O=C(N(CC(c1ccccc1)O)Cc1ccncc1)Cc1csc(n1)C
• InChI: InChI=1S/C20H21N3O2S/c1-15-22-18(14-26-15)11-20(25)23(12-16-7-9-21-10-8-16)13-19(24)17-5-3-2-4-6-17/h2-10,14,19,24H,11-13H2,1H3
• InChIKey: XXNFVKVOWMVJNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-2-phenylethyl)-2-(2-methyl-1,3-thiazol-4-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: N-(2-hydroxy-2-phenylethyl)-2-(2-methyl-1,3-thiazol-4-yl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: N-(2-hydroxy-2-phenylethyl)-2-(2-methyl-1,3-thiazol-4-yl)-N-(pyridin-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.091882
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9090897
• LogD (pH = 7.4): 2.0184135
• Log P: 2.0200503
• 摩尔折射率: 101.2891 cm^3
• 极化性: 39.180195 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -2.16
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 7