N-cyclohexyl-1-oxo-N-(pyridin-2-ylmethyl)-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 617301
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(C(=O)N(Cc2ncccc2)C2CCCCC2)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: O=C(c1c[nH]c(=O)c2c1cccc2)N(C1CCCCC1)Cc1ccccn1
• InChI: InChI=1S/C22H23N3O2/c26-21-19-12-5-4-11-18(19)20(14-24-21)22(27)25(17-9-2-1-3-10-17)15-16-8-6-7-13-23-16/h4-8,11-14,17H,1-3,9-10,15H2,(H,24,26)
• InChIKey: WWUKBZTYBRIIKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-1-oxo-N-(pyridin-2-ylmethyl)-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: N-cyclohexyl-1-oxo-N-(pyridin-2-ylmethyl)-2H-isoquinoline-4-carboxamide
• 别名: N-cyclohexyl-1-oxo-N-(pyridin-2-ylmethyl)-1,2-dihydroisoquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.580879
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.825607
• LogD (pH = 7.4): 2.8430169
• Log P: 2.8432696
• 摩尔折射率: 103.9983 cm^3
• 极化性: 39.842182 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.58
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4