N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(morpholin-4-yl)pyridine-3-carboxamide

• ChemBase编号: 661875
• 分子式: C17H23N5O4
• 平均质量: 361.39562
• 单一同位素质量: 361.17500424
• SMILES: c1(C(=O)N(Cc2nc(no2)COC)CC)c(N2CCOCC2)nccc1
• Canonical SMILES: COCc1noc(n1)CN(C(=O)c1cccnc1N1CCOCC1)CC
• InChI: InChI=1S/C17H23N5O4/c1-3-21(11-15-19-14(12-24-2)20-26-15)17(23)13-5-4-6-18-16(13)22-7-9-25-10-8-22/h4-6H,3,7-12H2,1-2H3
• InChIKey: YLKAGQLNBGSYKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(morpholin-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(morpholin-4-yl)pyridine-3-carboxamide
• 别名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-morpholin-4-ylnicotinamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.73750573
• LogD (pH = 7.4): 0.8673945
• Log P: 0.86934453
• 摩尔折射率: 96.9716 cm^3
• 极化性: 35.44857 Å^3
• 极化表面积: 93.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.28
• LOG S: -2.91
• 极化表面积: 93.82 Å^2
• 可自由旋转的化学键: 7