N-cyclohexyl-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 676460
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C1(=O)NC(CC(=O)N(Cc2ncccc2)C2CCCCC2)c2c1cccc2
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1ccccn1)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C22H25N3O2/c26-21(14-20-18-11-4-5-12-19(18)22(27)24-20)25(17-9-2-1-3-10-17)15-16-8-6-7-13-23-16/h4-8,11-13,17,20H,1-3,9-10,14-15H2,(H,24,27)
• InChIKey: CBAVZYPZQRBVCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: N-cyclohexyl-2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: N-cyclohexyl-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-(pyridin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.239827
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5838313
• LogD (pH = 7.4): 2.6012778
• Log P: 2.6015053
• 摩尔折射率: 103.6052 cm^3
• 极化性: 40.01365 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.02
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5