4,6-dimethyl-3-[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: 689700
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(c2nc(c3c4c(cnc3C)CNCC4)no2)c(=O)[nH]c(cc1C)C
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)c1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H19N5O2/c1-9-6-10(2)21-17(24)14(9)18-22-16(23-25-18)15-11(3)20-8-12-7-19-5-4-13(12)15/h6,8,19H,4-5,7H2,1-3H3,(H,21,24)
• InChIKey: LUUCCTYZBXRJEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.553116
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6323632
• LogD (pH = 7.4): -0.071942165
• Log P: 1.4738241
• 摩尔折射率: 107.0951 cm^3
• 极化性: 35.792988 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: 1.23
• LOG S: -2.71
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 2