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

• ChemBase编号: 540865
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(C(=O)c1c(C)[nH]c(c1C)C(=O)C)C
• InChI: InChI=1S/C16H21N3O3/c1-6-12-7-13(22-18-12)8-19(5)16(21)14-9(2)15(11(4)20)17-10(14)3/h7,17H,6,8H2,1-5H3
• InChIKey: LIPNYWPSHYHNFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.465013
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.382676
• LogD (pH = 7.4): 1.382676
• Log P: 1.3826793
• 摩尔折射率: 85.3103 cm^3
• 极化性: 31.04397 Å^3
• 极化表面积: 79.2 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: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.2
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 5