2-[2-(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)-2-oxoethyl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 414608
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CC=C(CC1)C
• Canonical SMILES: CC1=CCN(CC1)C(=O)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C16H17N3O2/c1-12-6-8-18(9-7-12)15(20)11-19-16(21)14-5-3-2-4-13(14)10-17-19/h2-6,10H,7-9,11H2,1H3
• InChIKey: BDIXWBGVXCZXOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)-2-oxoethyl]-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]phthalazin-1-one
• 别名: 2-[2-(4-methyl-3,6-dihydropyridin-1(2H)-yl)-2-oxoethyl]phthalazin-1(2H)-one

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.66
• LOG S: -2.68
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 2

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.219671
• LogD (pH = 7.4): 1.219671
• Log P: 1.219671
• 摩尔折射率: 82.161 cm^3
• 极化性: 29.96483 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 15.572255
• 质子受体: 3