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

• ChemBase编号: 502937
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(nnc(o1)CC)CN(C(=O)C(N1CCOCC1)c1cnccc1)CC
• Canonical SMILES: CCN(C(=O)C(c1cccnc1)N1CCOCC1)Cc1nnc(o1)CC
• InChI: InChI=1S/C18H25N5O3/c1-3-15-20-21-16(26-15)13-22(4-2)18(24)17(14-6-5-7-19-12-14)23-8-10-25-11-9-23/h5-7,12,17H,3-4,8-11,13H2,1-2H3
• InChIKey: DWALVMPWZVUGFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.3053201
• LogD (pH = 7.4): -0.23269732
• Log P: -0.23169336
• 摩尔折射率: 97.6452 cm^3
• 极化性: 37.045776 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: 0.49
• LOG S: -0.94
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 7