4-(3-hydroxy-3-methylbutyl)-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}benzamide

• ChemBase编号: 660201
• 分子式: C20H27N3O3S
• 平均质量: 389.51168
• 单一同位素质量: 389.17731274
• SMILES: c1(nc(cs1)CNC(=O)c1ccc(cc1)CCC(O)(C)C)N1CCOCC1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCc1csc(n1)N1CCOCC1
• InChI: InChI=1S/C20H27N3O3S/c1-20(2,25)8-7-15-3-5-16(6-4-15)18(24)21-13-17-14-27-19(22-17)23-9-11-26-12-10-23/h3-6,14,25H,7-13H2,1-2H3,(H,21,24)
• InChIKey: NKHMIEXNNWIZCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-{[2-(4-morpholinyl)-1,3-thiazol-4-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.829501
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.748768
• LogD (pH = 7.4): 2.7491207
• Log P: 2.7491252
• 摩尔折射率: 107.5372 cm^3
• 极化性: 40.60993 Å^3
• 极化表面积: 74.69 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: 2
• Log P: 0.85
• LOG S: -2.77
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 7