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

• ChemBase编号: 564755
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N(Cc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C19H22N4O2/c1-5-23-13(2)9-17(14(23)3)19(24)22(4)12-16-10-18(21-25-16)15-7-6-8-20-11-15/h6-11H,5,12H2,1-4H3
• InChIKey: RGAZMDUOTHVKJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1391373
• LogD (pH = 7.4): 2.1549456
• Log P: 2.1551518
• 摩尔折射率: 98.1727 cm^3
• 极化性: 37.31486 Å^3
• 极化表面积: 64.16 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: 0
• Log P: 0.83
• LOG S: -2.38
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5