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

• ChemBase编号: 742312
• 分子式: C29H29FN2O3
• 平均质量: 472.5505632
• 单一同位素质量: 472.21622102
• SMILES: C1(=O)NC(CC(=O)N(Cc2cc(OCc3ccc(F)cc3)ccc2)C2CCCC2)c2c1cccc2
• Canonical SMILES: Fc1ccc(cc1)COc1cccc(c1)CN(C(=O)CC1NC(=O)c2c1cccc2)C1CCCC1
• InChI: InChI=1S/C29H29FN2O3/c30-22-14-12-20(13-15-22)19-35-24-9-5-6-21(16-24)18-32(23-7-1-2-8-23)28(33)17-27-25-10-3-4-11-26(25)29(34)31-27/h3-6,9-16,23,27H,1-2,7-8,17-19H2,(H,31,34)
• InChIKey: NXNJGTOVJFPWKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-({3-[(4-fluorophenyl)methoxy]phenyl}methyl)-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC传统名: N-cyclopentyl-N-({3-[(4-fluorophenyl)methoxy]phenyl}methyl)-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• 别名: N-cyclopentyl-N-{3-[(4-fluorobenzyl)oxy]benzyl}-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.0026407
• LogD (pH = 7.4): 5.0026407
• Log P: 5.0026407
• 摩尔折射率: 132.9755 cm^3
• 极化性: 50.830406 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.41
• LOG S: -7.78
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8