N-(3-{[methyl(1,2-oxazol-3-ylmethyl)carbamoyl]methoxy}phenyl)propanamide

• ChemBase编号: 682393
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: n1c(cco1)CN(C(=O)COc1cc(NC(=O)CC)ccc1)C
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)N(Cc1nocc1)C
• InChI: InChI=1S/C16H19N3O4/c1-3-15(20)17-12-5-4-6-14(9-12)22-11-16(21)19(2)10-13-7-8-23-18-13/h4-9H,3,10-11H2,1-2H3,(H,17,20)
• InChIKey: HANVOSYWCKBFBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[methyl(1,2-oxazol-3-ylmethyl)carbamoyl]methoxy}phenyl)propanamide
• IUPAC传统名: N-(3-{[methyl(1,2-oxazol-3-ylmethyl)carbamoyl]methoxy}phenyl)propanamide
• 别名: N-(3-{2-[(3-isoxazolylmethyl)(methyl)amino]-2-oxoethoxy}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.791281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0427039
• LogD (pH = 7.4): 1.0427039
• Log P: 1.042704
• 摩尔折射率: 85.2437 cm^3
• 极化性: 31.930151 Å^3
• 极化表面积: 84.67 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: 1
• Log P: 0.64
• LOG S: -2.06
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7