N-(isoquinolin-1-yl)-4-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}benzamide

• ChemBase编号: 418958
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: N(c1nccc2c1cccc2)C(=O)c1ccc(CN(Cc2oncc2)C)cc1
• Canonical SMILES: CN(Cc1ccno1)Cc1ccc(cc1)C(=O)Nc1nccc2c1cccc2
• InChI: InChI=1S/C22H20N4O2/c1-26(15-19-11-13-24-28-19)14-16-6-8-18(9-7-16)22(27)25-21-20-5-3-2-4-17(20)10-12-23-21/h2-13H,14-15H2,1H3,(H,23,25,27)
• InChIKey: AEBFUSSQEDYACV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-1-yl)-4-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}benzamide
• IUPAC传统名: N-(isoquinolin-1-yl)-4-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}benzamide
• 别名: N-isoquinolin-1-yl-4-{[(isoxazol-5-ylmethyl)(methyl)amino]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 12.94142
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.66251
• LogD (pH = 7.4): 3.162938
• Log P: 3.381809
• 摩尔折射率: 110.6731 cm^3
• 极化性: 42.183212 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.25
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6