6-methyl-4-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-1,2-dihydropyridin-2-one

• ChemBase编号: 844456
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(nc(c2cc(=O)[nH]c(c2)C)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1cc(C)[nH]c(=O)c1)CCNC2
• InChI: InChI=1S/C17H17N5O2/c1-9-5-11(6-14(23)20-9)17-21-16(22-24-17)15-10(2)19-8-12-7-18-4-3-13(12)15/h5-6,8,18H,3-4,7H2,1-2H3,(H,20,23)
• InChIKey: BVNMNCGFLCPNCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-4-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-1H-pyridin-2-one
• 别名: 6-methyl-4-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.472952
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9811822
• LogD (pH = 7.4): -0.42090058
• Log P: 1.1251353
• 摩尔折射率: 102.738 cm^3
• 极化性: 33.955128 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.1
• LOG S: -2.78
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 2