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

• ChemBase编号: 363994
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: n1c(noc1CN(C(=O)CC1NCCOC1)C)c1cnccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1cccnc1)C)CC1COCCN1
• InChI: InChI=1S/C15H19N5O3/c1-20(14(21)7-12-10-22-6-5-17-12)9-13-18-15(19-23-13)11-3-2-4-16-8-11/h2-4,8,12,17H,5-7,9-10H2,1H3
• InChIKey: CKXYESHQFBGKSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5388281
• LogD (pH = 7.4): -0.8044005
• Log P: -0.23204045
• 摩尔折射率: 93.6476 cm^3
• 极化性: 32.294228 Å^3
• 极化表面积: 93.38 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: 7
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.21
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 5