N-[4-(2,2-dimethylpropanamido)-3-methoxyphenyl]-3,5-dimethyl-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 669976
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: C1(C(=O)Nc2cc(c(NC(=O)C(C)(C)C)cc2)OC)(ON=C(C1)C)C
• Canonical SMILES: COc1cc(ccc1NC(=O)C(C)(C)C)NC(=O)C1(C)ON=C(C1)C
• InChI: InChI=1S/C18H25N3O4/c1-11-10-18(5,25-21-11)16(23)19-12-7-8-13(14(9-12)24-6)20-15(22)17(2,3)4/h7-9H,10H2,1-6H3,(H,19,23)(H,20,22)
• InChIKey: BECZDZKMKISSKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2,2-dimethylpropanamido)-3-methoxyphenyl]-3,5-dimethyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[4-(2,2-dimethylpropanamido)-3-methoxyphenyl]-3,5-dimethyl-4H-1,2-oxazole-5-carboxamide
• 别名: N-{4-[(2,2-dimethylpropanoyl)amino]-3-methoxyphenyl}-3,5-dimethyl-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.119408
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8642714
• LogD (pH = 7.4): 2.8685818
• Log P: 2.868645
• 摩尔折射率: 96.4882 cm^3
• 极化性: 36.218273 Å^3
• 极化表面积: 89.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.52
• 极化表面积: 89.02 Å^2
• 可自由旋转的化学键: 5