2-methoxy-N-methyl-5-[({[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}carbamoyl)amino]benzamide

• ChemBase编号: 599762
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(C(=O)NC)c(ccc(NC(=O)NCc2noc(c2)CC(C)C)c1)OC
• Canonical SMILES: CNC(=O)c1cc(ccc1OC)NC(=O)NCc1noc(c1)CC(C)C
• InChI: InChI=1S/C18H24N4O4/c1-11(2)7-14-8-13(22-26-14)10-20-18(24)21-12-5-6-16(25-4)15(9-12)17(23)19-3/h5-6,8-9,11H,7,10H2,1-4H3,(H,19,23)(H2,20,21,24)
• InChIKey: HPLJGRGMQMAWBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-methyl-5-[({[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}carbamoyl)amino]benzamide
• IUPAC传统名: 2-methoxy-N-methyl-5-[({[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}carbamoyl)amino]benzamide
• 别名: 5-[({[(5-isobutylisoxazol-3-yl)methyl]amino}carbonyl)amino]-2-methoxy-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.443953
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6418926
• LogD (pH = 7.4): 1.6418933
• Log P: 1.6418937
• 摩尔折射率: 99.2884 cm^3
• 极化性: 36.462444 Å^3
• 极化表面积: 105.49 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: 3
• Log P: 1.15
• LOG S: -2.81
• 极化表面积: 105.49 Å^2
• 可自由旋转的化学键: 7