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

• ChemBase编号: 651138
• 分子式: C26H32N2O4
• 平均质量: 436.54328
• 单一同位素质量: 436.23620751
• SMILES: C1(=O)NC(CC(=O)N(Cc2cc(OC(C)C)c(cc2)OC)C2CCCC2)c2c1cccc2
• Canonical SMILES: COc1ccc(cc1OC(C)C)CN(C(=O)CC1NC(=O)c2c1cccc2)C1CCCC1
• InChI: InChI=1S/C26H32N2O4/c1-17(2)32-24-14-18(12-13-23(24)31-3)16-28(19-8-4-5-9-19)25(29)15-22-20-10-6-7-11-21(20)26(30)27-22/h6-7,10-14,17,19,22H,4-5,8-9,15-16H2,1-3H3,(H,27,30)
• InChIKey: ZOVYIQGRRQFVMR-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-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC传统名: N-cyclopentyl-N-[(3-isopropoxy-4-methoxyphenyl)methyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• 别名: N-cyclopentyl-N-(3-isopropoxy-4-methoxybenzyl)-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.240815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7511773
• LogD (pH = 7.4): 3.7511775
• Log P: 3.7511775
• 摩尔折射率: 123.7771 cm^3
• 极化性: 47.7914 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.07
• LOG S: -4.66
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6