N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}morpholine-2-carboxamide

• ChemBase编号: 670774
• 分子式: C14H17N5O3
• 平均质量: 303.31648
• 单一同位素质量: 303.13313943
• SMILES: n1c(noc1CN(C(=O)C1OCCNC1)C)c1ccncc1
• Canonical SMILES: CN(C(=O)C1OCCNC1)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C14H17N5O3/c1-19(14(20)11-8-16-6-7-21-11)9-12-17-13(18-22-12)10-2-4-15-5-3-10/h2-5,11,16H,6-9H2,1H3
• InChIKey: NOZVJVRROLODHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.948587
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5126042
• LogD (pH = 7.4): -0.8059012
• Log P: -0.3088195
• 摩尔折射率: 89.0233 cm^3
• 极化性: 30.460562 Å^3
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.11
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 4