2-[2-oxo-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)ethyl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 677647
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(=CC1)c1ccccc1)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C21H19N3O2/c25-20(15-24-21(26)19-9-5-4-8-18(19)14-22-24)23-12-10-17(11-13-23)16-6-2-1-3-7-16/h1-10,14H,11-13,15H2
• InChIKey: OKRFONFFXNUBDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.572031
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4922082
• LogD (pH = 7.4): 2.4922082
• Log P: 2.4922082
• 摩尔折射率: 102.256 cm^3
• 极化性: 37.781963 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.03
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3