N-{4-[3-(3-hydroxy-1,2-oxazol-5-yl)propanamido]-2-methoxyphenyl}-3-methylbutanamide

• ChemBase编号: 646611
• 分子式: C18H23N3O5
• 平均质量: 361.39232
• 单一同位素质量: 361.16377085
• SMILES: n1c(cc(o1)CCC(=O)Nc1cc(c(NC(=O)CC(C)C)cc1)OC)O
• Canonical SMILES: COc1cc(ccc1NC(=O)CC(C)C)NC(=O)CCc1onc(c1)O
• InChI: InChI=1S/C18H23N3O5/c1-11(2)8-17(23)20-14-6-4-12(9-15(14)25-3)19-16(22)7-5-13-10-18(24)21-26-13/h4,6,9-11H,5,7-8H2,1-3H3,(H,19,22)(H,20,23)(H,21,24)
• InChIKey: ZFYPGFKXAQEDAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[3-(3-hydroxy-1,2-oxazol-5-yl)propanamido]-2-methoxyphenyl}-3-methylbutanamide
• IUPAC传统名: N-{4-[3-(3-hydroxy-1,2-oxazol-5-yl)propanamido]-2-methoxyphenyl}-3-methylbutanamide
• 别名: N-(4-{[3-(3-hydroxyisoxazol-5-yl)propanoyl]amino}-2-methoxyphenyl)-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 5.9695067
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.2962854
• LogD (pH = 7.4): 1.0857602
• Log P: 2.4215586
• 摩尔折射率: 99.1145 cm^3
• 极化性: 36.227795 Å^3
• 极化表面积: 113.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.28
• LOG S: -2.92
• 极化表面积: 113.69 Å^2
• 可自由旋转的化学键: 8