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

• ChemBase编号: 601414
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)NCCc1nc(no1)C1CC1)C
• Canonical SMILES: O=C(C(c1n[nH]c(=O)c2c1cccc2)C)NCCc1onc(n1)C1CC1
• InChI: InChI=1S/C18H19N5O3/c1-10(15-12-4-2-3-5-13(12)18(25)22-21-15)17(24)19-9-8-14-20-16(23-26-14)11-6-7-11/h2-5,10-11H,6-9H2,1H3,(H,19,24)(H,22,25)
• InChIKey: NRUIAPPQNVKRPK-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-oxo-3,4-dihydrophthalazin-1-yl)propanamide
• IUPAC传统名: N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide
• 别名: N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.043381
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8190557
• LogD (pH = 7.4): 1.8189666
• Log P: 1.8190569
• 摩尔折射率: 94.9125 cm^3
• 极化性: 34.903732 Å^3
• 极化表面积: 109.48 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: 2
• Log P: -0.23
• LOG S: -2.89
• 极化表面积: 113.77 Å^2
• 可自由旋转的化学键: 6