4-oxo-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 684568
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(c1n[nH]c(=O)c2c1cccc2)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C20H20N4O3/c25-19-17-9-2-1-8-16(17)18(22-23-19)20(26)24(13-15-7-5-11-27-15)12-14-6-3-4-10-21-14/h1-4,6,8-10,15H,5,7,11-13H2,(H,23,25)
• InChIKey: BUIJJOYTKUSRME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: 4-oxo-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide
• 别名: 4-oxo-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-3,4-dihydrophthalazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.809249
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4242264
• LogD (pH = 7.4): 1.4415221
• Log P: 1.4418994
• 摩尔折射率: 99.595 cm^3
• 极化性: 37.759537 Å^3
• 极化表面积: 83.89 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: 1
• Log P: 0.46
• LOG S: -0.95
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5