4-hydroxy-2-{[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl}quinoline-6-carboxamide

• ChemBase编号: 684170
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(noc2c1CCCC2)CN(Cc1nc2c(cc(C(=O)N)cc2)c(c1)O)C
• Canonical SMILES: CN(Cc1noc2c1CCCC2)Cc1cc(O)c2c(n1)ccc(c2)C(=O)N
• InChI: InChI=1S/C20H22N4O3/c1-24(11-17-14-4-2-3-5-19(14)27-23-17)10-13-9-18(25)15-8-12(20(21)26)6-7-16(15)22-13/h6-9H,2-5,10-11H2,1H3,(H2,21,26)(H,22,25)
• InChIKey: AZOORHUEYYELKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-{[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl}quinoline-6-carboxamide
• IUPAC传统名: 4-hydroxy-2-{[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl}quinoline-6-carboxamide
• 别名: 4-hydroxy-2-{[methyl(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)amino]methyl}quinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.592762
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8830774
• LogD (pH = 7.4): 2.0812418
• Log P: 2.0876825
• 摩尔折射率: 102.1052 cm^3
• 极化性: 39.480625 Å^3
• 极化表面积: 105.48 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: 6
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.75
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 5