N,1-dimethyl-2-oxo-6-(propan-2-yl)-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 744930
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N(Cc1nc(no1)c1cnccc1)C
• Canonical SMILES: CN(C(=O)c1ccc(n(c1=O)C)C(C)C)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H21N5O3/c1-12(2)15-8-7-14(19(26)24(15)4)18(25)23(3)11-16-21-17(22-27-16)13-6-5-9-20-10-13/h5-10,12H,11H2,1-4H3
• InChIKey: MRTUTPOUFLJMIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-2-oxo-6-(propan-2-yl)-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-isopropyl-N,1-dimethyl-2-oxo-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}pyridine-3-carboxamide
• 别名: 6-isopropyl-N,1-dimethyl-2-oxo-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5123906
• LogD (pH = 7.4): 1.5180933
• Log P: 1.5181667
• 摩尔折射率: 113.2565 cm^3
• 极化性: 38.148113 Å^3
• 极化表面积: 92.43 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.11
• 极化表面积: 94.12 Å^2