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

• ChemBase编号: 474299
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N(Cc1nc(no1)c1ccncc1)C
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N(Cc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C18H21N5O2/c1-5-23-12(2)10-15(13(23)3)18(24)22(4)11-16-20-17(21-25-16)14-6-8-19-9-7-14/h6-10H,5,11H2,1-4H3
• InChIKey: MJORLFOMJJWFND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9780552
• LogD (pH = 7.4): 1.9785974
• Log P: 1.9786043
• 摩尔折射率: 107.4432 cm^3
• 极化性: 35.782124 Å^3
• 极化表面积: 77.05 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: 0
• Log P: 1.82
• LOG S: -3.23
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5