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

• ChemBase编号: 405985
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: CN(C(=O)c1c(C)[nH]c(c1C)C(=O)C)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C19H20N4O3/c1-11-17(12(2)21-18(11)13(3)24)19(25)23(4)10-15-9-16(22-26-15)14-5-7-20-8-6-14/h5-9,21H,10H2,1-4H3
• InChIKey: YUTDASJCWYZRRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.465013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.361383
• LogD (pH = 7.4): 1.3661126
• Log P: 1.3661766
• 摩尔折射率: 98.6992 cm^3
• 极化性: 37.45813 Å^3
• 极化表面积: 92.09 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: 1
• Log P: 0.14
• LOG S: -3.19
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 5