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

• ChemBase编号: 431256
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C20H19N3O4/c1-26-17-8-4-5-9-18(17)27-15-11-22(12-15)19(24)13-23-20(25)16-7-3-2-6-14(16)10-21-23/h2-10,15H,11-13H2,1H3
• InChIKey: LWICTLAYRWKQBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.563768
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7065783
• LogD (pH = 7.4): 1.7065783
• Log P: 1.7065783
• 摩尔折射率: 99.491 cm^3
• 极化性: 37.494724 Å^3
• 极化表面积: 71.44 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: 5
• 质子供体: 0
• Log P: 1.37
• LOG S: -3.03
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5