N-tert-butyl-3-[3-(3-hydroxy-1,2-oxazol-5-yl)propanamido]-2-methylbenzamide

• ChemBase编号: 492800
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: C(=O)(c1c(c(NC(=O)CCc2cc(no2)O)ccc1)C)NC(C)(C)C
• Canonical SMILES: O=C(Nc1cccc(c1C)C(=O)NC(C)(C)C)CCc1onc(c1)O
• InChI: InChI=1S/C18H23N3O4/c1-11-13(17(24)20-18(2,3)4)6-5-7-14(11)19-15(22)9-8-12-10-16(23)21-25-12/h5-7,10H,8-9H2,1-4H3,(H,19,22)(H,20,24)(H,21,23)
• InChIKey: PPHDZLVJKYHCBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-3-[3-(3-hydroxy-1,2-oxazol-5-yl)propanamido]-2-methylbenzamide
• IUPAC传统名: N-tert-butyl-3-[3-(3-hydroxy-1,2-oxazol-5-yl)propanamido]-2-methylbenzamide
• 别名: N-(tert-butyl)-3-{[3-(3-hydroxyisoxazol-5-yl)propanoyl]amino}-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 5.9695067
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.4258196
• LogD (pH = 7.4): 1.2152978
• Log P: 2.5510933
• 摩尔折射率: 96.8337 cm^3
• 极化性: 35.242718 Å^3
• 极化表面积: 104.46 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: 3
• Log P: 1.03
• LOG S: -2.6
• 极化表面积: 104.46 Å^2
• 可自由旋转的化学键: 6