N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 373195
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCCc1nc(no1)C1CC1
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCCc1onc(n1)C1CC1
• InChI: InChI=1S/C18H19N5O3/c1-11-13-4-2-3-5-14(13)18(25)23(21-11)10-15(24)19-9-8-16-20-17(22-26-16)12-6-7-12/h2-5,12H,6-10H2,1H3,(H,19,24)
• InChIKey: BEMSMOLCXSSPGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(4-methyl-1-oxophthalazin-2(1H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.477171
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2097032
• LogD (pH = 7.4): 1.2097031
• Log P: 1.2097032
• 摩尔折射率: 94.9752 cm^3
• 极化性: 34.904137 Å^3
• 极化表面积: 100.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.81
• LOG S: -2.4
• 极化表面积: 102.91 Å^2
• 可自由旋转的化学键: 6