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

• ChemBase编号: 356523
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1c(onc1CCN(C(=O)C(N1CCOCC1)c1cnccc1)C)C(C)C
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N(CCc1noc(n1)C(C)C)C
• InChI: InChI=1S/C19H27N5O3/c1-14(2)18-21-16(22-27-18)6-8-23(3)19(25)17(15-5-4-7-20-13-15)24-9-11-26-12-10-24/h4-5,7,13-14,17H,6,8-12H2,1-3H3
• InChIKey: QBTNHMKKPSTJBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(morpholin-4-yl)-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-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): 1.2253375
• LogD (pH = 7.4): 1.35611
• Log P: 1.3580494
• 摩尔折射率: 102.0447 cm^3
• 极化性: 38.880463 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: 0.08
• LOG S: -2.0
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 7