2-({[(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)amino}methyl)-4-hydroxyquinoline-6-carboxamide

• ChemBase编号: 784345
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(cc(no1)CN(Cc1nc2c(cc(C(=O)N)cc2)c(c1)O)C)C1CC1
• Canonical SMILES: CN(Cc1noc(c1)C1CC1)Cc1cc(O)c2c(n1)ccc(c2)C(=O)N
• InChI: InChI=1S/C19H20N4O3/c1-23(10-14-8-18(26-22-14)11-2-3-11)9-13-7-17(24)15-6-12(19(20)25)4-5-16(15)21-13/h4-8,11H,2-3,9-10H2,1H3,(H2,20,25)(H,21,24)
• InChIKey: YRKNSVOKIKKFFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)amino}methyl)-4-hydroxyquinoline-6-carboxamide
• IUPAC传统名: 2-({[(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)amino}methyl)-4-hydroxyquinoline-6-carboxamide
• 别名: 2-{[[(5-cyclopropylisoxazol-3-yl)methyl](methyl)amino]methyl}-4-hydroxyquinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.592654
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3246067
• LogD (pH = 7.4): 1.4889777
• Log P: 1.4946651
• 摩尔折射率: 96.9346 cm^3
• 极化性: 37.718143 Å^3
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.1
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 6