N,3-dimethyl-N-(1,2-oxazol-3-ylmethyl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 591477
• 分子式: C15H14N4O3
• 平均质量: 298.29666
• 单一同位素质量: 298.10659033
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)N(Cc1nocc1)C
• Canonical SMILES: CN(C(=O)c1nn(C)c(=O)c2c1cccc2)Cc1nocc1
• InChI: InChI=1S/C15H14N4O3/c1-18(9-10-7-8-22-17-10)15(21)13-11-5-3-4-6-12(11)14(20)19(2)16-13/h3-8H,9H2,1-2H3
• InChIKey: PUPQVERSHRWAOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-N-(1,2-oxazol-3-ylmethyl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: N,3-dimethyl-N-(1,2-oxazol-3-ylmethyl)-4-oxophthalazine-1-carboxamide
• 别名: N-(3-isoxazolylmethyl)-N,3-dimethyl-4-oxo-3,4-dihydro-1-phthalazinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8292041
• LogD (pH = 7.4): 0.82920426
• Log P: 0.82920426
• 摩尔折射率: 79.8359 cm^3
• 极化性: 29.2022 Å^3
• 极化表面积: 79.01 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: 5
• 质子供体: 0
• Log P: -0.5
• LOG S: -1.61
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 3