2-({cyclopropyl[(2-methoxyphenyl)methyl]amino}methyl)-4-hydroxyquinoline-6-carboxamide

• ChemBase编号: 604703
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c12c(nc(cc2O)CN(C2CC2)Cc2c(OC)cccc2)ccc(c1)C(=O)N
• Canonical SMILES: COc1ccccc1CN(C1CC1)Cc1cc(O)c2c(n1)ccc(c2)C(=O)N
• InChI: InChI=1S/C22H23N3O3/c1-28-21-5-3-2-4-15(21)12-25(17-7-8-17)13-16-11-20(26)18-10-14(22(23)27)6-9-19(18)24-16/h2-6,9-11,17H,7-8,12-13H2,1H3,(H2,23,27)(H,24,26)
• InChIKey: OFGOGRHCZOVPHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({cyclopropyl[(2-methoxyphenyl)methyl]amino}methyl)-4-hydroxyquinoline-6-carboxamide
• IUPAC传统名: 2-({cyclopropyl[(2-methoxyphenyl)methyl]amino}methyl)-4-hydroxyquinoline-6-carboxamide
• 别名: 2-{[cyclopropyl(2-methoxybenzyl)amino]methyl}-4-hydroxyquinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.598411
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8238789
• LogD (pH = 7.4): 2.6884098
• Log P: 2.7332106
• 摩尔折射率: 107.3461 cm^3
• 极化性: 42.495388 Å^3
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.45
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 7