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

• ChemBase编号: 526932
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1C(c2nc(no2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1onc(n1)C)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C19H21N5O3/c1-12-14-7-3-4-8-15(14)19(26)24(21-12)11-17(25)23-10-6-5-9-16(23)18-20-13(2)22-27-18/h3-4,7-8,16H,5-6,9-11H2,1-2H3
• InChIKey: NEKFUYZVPJZUJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.499755
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.509337
• LogD (pH = 7.4): 1.509337
• Log P: 1.509337
• 摩尔折射率: 99.6606 cm^3
• 极化性: 36.733517 Å^3
• 极化表面积: 91.9 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: 6
• 质子供体: 0
• Log P: 0.42
• LOG S: -2.24
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 3