5-acetyl-N-[(3,5-dimethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 654118
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NCC1(ON=C(C1)C)C
• Canonical SMILES: CC1=NOC(C1)(C)CNC(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C15H21N3O3/c1-8-6-15(5,21-18-8)7-16-14(20)12-9(2)13(11(4)19)17-10(12)3/h17H,6-7H2,1-5H3,(H,16,20)
• InChIKey: GHXRSFNCMJWJJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[(3,5-dimethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-N-[(3,5-dimethyl-4H-1,2-oxazol-5-yl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-N-[(3,5-dimethyl-4,5-dihydroisoxazol-5-yl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.513621
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.91098344
• LogD (pH = 7.4): 0.9188279
• Log P: 0.9189585
• 摩尔折射率: 80.2416 cm^3
• 极化性: 29.922054 Å^3
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.65
• LOG S: -1.88
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 4