2-{2-[3-(benzyloxy)azetidin-1-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 367123
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1CC(C1)OCc1ccccc1
• Canonical SMILES: O=C(N1CC(C1)OCc1ccccc1)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C21H21N3O3/c1-15-18-9-5-6-10-19(18)21(26)24(22-15)13-20(25)23-11-17(12-23)27-14-16-7-3-2-4-8-16/h2-10,17H,11-14H2,1H3
• InChIKey: XQMUFCHMWUQRRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(benzyloxy)azetidin-1-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[3-(benzyloxy)azetidin-1-yl]-2-oxoethyl}-4-methylphthalazin-1-one
• 别名: 2-{2-[3-(benzyloxy)-1-azetidinyl]-2-oxoethyl}-4-methyl-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.563725
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7428427
• LogD (pH = 7.4): 1.7428427
• Log P: 1.7428427
• 摩尔折射率: 101.9505 cm^3
• 极化性: 38.64495 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.29
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5