N-methyl-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide

• ChemBase编号: 430748
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: n1c(noc1C(C)C)CN(C(=O)CCn1c(=O)cccc1C)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)CCn1c(C)cccc1=O
• InChI: InChI=1S/C16H22N4O3/c1-11(2)16-17-13(18-23-16)10-19(4)14(21)8-9-20-12(3)6-5-7-15(20)22/h5-7,11H,8-10H2,1-4H3
• InChIKey: IKPUZGRLQGSLMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-3-(2-methyl-6-oxopyridin-1-yl)propanamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-3-(6-methyl-2-oxo-1(2H)-pyridinyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4028984
• LogD (pH = 7.4): 1.4028984
• Log P: 1.4028984
• 摩尔折射率: 89.5422 cm^3
• 极化性: 32.396355 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.32
• LOG S: -3.1
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 6