N-{[4-(cyclooctyloxy)phenyl]methyl}-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 337195
• 分子式: C31H35N3O3
• 平均质量: 497.6279
• 单一同位素质量: 497.267842
• SMILES: C1(=O)NC(CC(=O)N(Cc2cnccc2)Cc2ccc(OC3CCCCCCC3)cc2)c2c1cccc2
• Canonical SMILES: O=C(N(Cc1cccnc1)Cc1ccc(cc1)OC1CCCCCCC1)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C31H35N3O3/c35-30(19-29-27-12-6-7-13-28(27)31(36)33-29)34(22-24-9-8-18-32-20-24)21-23-14-16-26(17-15-23)37-25-10-4-2-1-3-5-11-25/h6-9,12-18,20,25,29H,1-5,10-11,19,21-22H2,(H,33,36)
• InChIKey: IMYHEGQLRHXPLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cyclooctyloxy)phenyl]methyl}-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: N-{[4-(cyclooctyloxy)phenyl]methyl}-2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: N-[4-(cyclooctyloxy)benzyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.239939
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.9037104
• LogD (pH = 7.4): 4.974963
• Log P: 4.9759727
• 摩尔折射率: 144.4052 cm^3
• 极化性: 55.808517 Å^3
• 极化表面积: 71.53 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: 5.25
• LOG S: -5.98
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8