2-(2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydrophthalazin-1-one

• ChemBase编号: 650830
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CCC(Cc2nc(on2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1noc(n1)C)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C19H21N5O3/c1-13-21-17(22-27-13)10-14-6-8-23(9-7-14)18(25)12-24-19(26)16-5-3-2-4-15(16)11-20-24/h2-5,11,14H,6-10,12H2,1H3
• InChIKey: BOBRWBGKRBQEAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-(2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)phthalazin-1-one
• 别名: 2-(2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperidinyl}-2-oxoethyl)-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.614988
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.500996
• LogD (pH = 7.4): 1.5009964
• Log P: 1.5009964
• 摩尔折射率: 100.8269 cm^3
• 极化性: 36.66068 Å^3
• 极化表面积: 91.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.37
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 4