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

• ChemBase编号: 383311
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: n1c(noc1C)CN(C(=O)CC1N(Cc2ccncc2)CCOC1)CC
• Canonical SMILES: CCN(C(=O)CC1COCCN1Cc1ccncc1)Cc1noc(n1)C
• InChI: InChI=1S/C18H25N5O3/c1-3-22(12-17-20-14(2)26-21-17)18(24)10-16-13-25-9-8-23(16)11-15-4-6-19-7-5-15/h4-7,16H,3,8-13H2,1-2H3
• InChIKey: OEGPDHHPRUKRRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6866729
• LogD (pH = 7.4): 0.34984964
• Log P: 0.40820077
• 摩尔折射率: 97.5168 cm^3
• 极化性: 37.047478 Å^3
• 极化表面积: 84.59 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: -0.81
• LOG S: -1.14
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 7