N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2,8-dimethylquinoline-4-carboxamide

• ChemBase编号: 569027
• 分子式: C22H22N2O2
• 平均质量: 346.42228
• 单一同位素质量: 346.16812795
• SMILES: C(=O)(c1c2c(nc(c1)C)c(ccc2)C)N(C1CC1)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN(C(=O)c1cc(C)nc2c1cccc2C)C1CC1
• InChI: InChI=1S/C22H22N2O2/c1-14-5-3-8-19-20(11-15(2)23-21(14)19)22(26)24(17-9-10-17)13-16-6-4-7-18(25)12-16/h3-8,11-12,17,25H,9-10,13H2,1-2H3
• InChIKey: RIESFZVWCIQJKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2,8-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2,8-dimethylquinoline-4-carboxamide
• 别名: N-cyclopropyl-N-(3-hydroxybenzyl)-2,8-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.414612
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.956367
• LogD (pH = 7.4): 3.955955
• Log P: 3.9601567
• 摩尔折射率: 102.2885 cm^3
• 极化性: 40.16589 Å^3
• 极化表面积: 53.43 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: 2.86
• LOG S: -3.59
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4