N-{[3-(cycloheptyloxy)-4-methoxyphenyl]methyl}-N-cyclopropyl-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

• ChemBase编号: 705746
• 分子式: C28H34N2O4
• 平均质量: 462.58056
• 单一同位素质量: 462.25185758
• SMILES: C1(=O)NC(CC(=O)N(C2CC2)Cc2cc(OC3CCCCCC3)c(cc2)OC)c2c1cccc2
• Canonical SMILES: COc1ccc(cc1OC1CCCCCC1)CN(C(=O)CC1NC(=O)c2c1cccc2)C1CC1
• InChI: InChI=1S/C28H34N2O4/c1-33-25-15-12-19(16-26(25)34-21-8-4-2-3-5-9-21)18-30(20-13-14-20)27(31)17-24-22-10-6-7-11-23(22)28(32)29-24/h6-7,10-12,15-16,20-21,24H,2-5,8-9,13-14,17-18H2,1H3,(H,29,32)
• InChIKey: NHPJNQPUABFWIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(cycloheptyloxy)-4-methoxyphenyl]methyl}-N-cyclopropyl-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC传统名: N-{[3-(cycloheptyloxy)-4-methoxyphenyl]methyl}-N-cyclopropyl-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• 别名: N-[3-(cycloheptyloxy)-4-methoxybenzyl]-N-cyclopropyl-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.240814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.332496
• LogD (pH = 7.4): 4.332496
• Log P: 4.3324966
• 摩尔折射率: 131.0229 cm^3
• 极化性: 50.745678 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: 4.71
• LOG S: -5.49
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7