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

• ChemBase编号: 639122
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: c1(nc(c2n[nH]c(=O)c3c2cccc3)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1n[nH]c(=O)c3c1cccc3)CCNC2
• InChI: InChI=1S/C19H16N6O2/c1-10-15(12-6-7-20-8-11(12)9-21-10)17-22-19(27-25-17)16-13-4-2-3-5-14(13)18(26)24-23-16/h2-5,9,20H,6-8H2,1H3,(H,24,26)
• InChIKey: XIMJUVHIZJQIKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.826266
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2939249
• LogD (pH = 7.4): 0.26665434
• Log P: 1.72054
• 摩尔折射率: 110.6656 cm^3
• 极化性: 37.088642 Å^3
• 极化表面积: 105.3 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: 7
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.47
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 2