N'-(2,3-dimethylphenyl)-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}propanediamide

• ChemBase编号: 709124
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1oc(cc1CNC(=O)CC(=O)Nc1c(c(ccc1)C)C)C(C)C
• Canonical SMILES: O=C(CC(=O)Nc1cccc(c1C)C)NCc1noc(c1)C(C)C
• InChI: InChI=1S/C18H23N3O3/c1-11(2)16-8-14(21-24-16)10-19-17(22)9-18(23)20-15-7-5-6-12(3)13(15)4/h5-8,11H,9-10H2,1-4H3,(H,19,22)(H,20,23)
• InChIKey: QNMYPJBCXWXXPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2,3-dimethylphenyl)-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}propanediamide
• IUPAC传统名: N'-(2,3-dimethylphenyl)-N-[(5-isopropyl-1,2-oxazol-3-yl)methyl]propanediamide
• 别名: N-(2,3-dimethylphenyl)-N'-[(5-isopropylisoxazol-3-yl)methyl]malonamide

理论计算性质

JChem

• Acid pKa: 13.0340185
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8043067
• LogD (pH = 7.4): 2.8043067
• Log P: 2.8043077
• 摩尔折射率: 93.7441 cm^3
• 极化性: 34.66766 Å^3
• 极化表面积: 84.23 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: 4
• 质子供体: 2
• Log P: 1.56
• LOG S: -2.94
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 6