N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}-2-(2-phenyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 754058
• 分子式: C27H32N2O3S
• 平均质量: 464.61958
• 单一同位素质量: 464.21336389
• SMILES: n1c(scc1CC(=O)N(Cc1cc(OC(C)C)c(cc1)OC)C1CCCC1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1OC(C)C)CN(C(=O)Cc1csc(n1)c1ccccc1)C1CCCC1
• InChI: InChI=1S/C27H32N2O3S/c1-19(2)32-25-15-20(13-14-24(25)31-3)17-29(23-11-7-8-12-23)26(30)16-22-18-33-27(28-22)21-9-5-4-6-10-21/h4-6,9-10,13-15,18-19,23H,7-8,11-12,16-17H2,1-3H3
• InChIKey: XMOIGILLBRNJKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-cyclopentyl-N-[(3-isopropoxy-4-methoxyphenyl)methyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
• 别名: N-cyclopentyl-N-(3-isopropoxy-4-methoxybenzyl)-2-(2-phenyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.857883
• LogD (pH = 7.4): 5.8580303
• Log P: 5.858032
• 摩尔折射率: 142.0388 cm^3
• 极化性: 51.899265 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.94
• LOG S: -6.61
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7