5-acetyl-6-methyl-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: 546854
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c1(c2nc(c3c4c(cnc3C)CNCC4)no2)c(=O)[nH]c(c(c1)C(=O)C)C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1cc(C(=O)C)c([nH]c1=O)C)CCNC2
• InChI: InChI=1S/C19H19N5O3/c1-9-14(11(3)25)6-15(18(26)22-9)19-23-17(24-27-19)16-10(2)21-8-12-7-20-5-4-13(12)16/h6,8,20H,4-5,7H2,1-3H3,(H,22,26)
• InChIKey: STVBCEHWAXCDNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-6-methyl-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: 5-acetyl-6-methyl-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: 5-acetyl-6-methyl-3-[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: 10.714353
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0242853
• LogD (pH = 7.4): -0.46388003
• Log P: 0.9753056
• 摩尔折射率: 112.3634 cm^3
• 极化性: 37.725468 Å^3
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.05
• LOG S: -3.13
• 极化表面积: 113.77 Å^2
• 可自由旋转的化学键: 3