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

• ChemBase编号: 579135
• 分子式: C21H18FN3O2
• 平均质量: 363.3849232
• 单一同位素质量: 363.13830505
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C21H18FN3O2/c22-18-7-5-15(6-8-18)16-9-11-24(12-10-16)20(26)14-25-21(27)19-4-2-1-3-17(19)13-23-25/h1-9,13H,10-12,14H2
• InChIKey: MLYXEZLJKBMINM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.6349103
• 摩尔折射率: 102.4724 cm^3
• 极化性: 37.452053 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.572031
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6349103
• LogD (pH = 7.4): 2.6349103

Provided by Chembridge

• Log P: 2.72
• LOG S: -4.17
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0