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

• ChemBase编号: 424278
• 分子式: C14H12N4O3
• 平均质量: 284.27008
• 单一同位素质量: 284.09094026
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N(Cc1nocc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(=O)c2c1cccc2)Cc1nocc1
• InChI: InChI=1S/C14H12N4O3/c1-18(8-9-6-7-21-17-9)14(20)12-10-4-2-3-5-11(10)13(19)16-15-12/h2-7H,8H2,1H3,(H,16,19)
• InChIKey: BZPXEECCUSKMCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.809498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.60552615
• LogD (pH = 7.4): 0.6053783
• Log P: 0.6055282
• 摩尔折射率: 74.9392 cm^3
• 极化性: 27.374683 Å^3
• 极化表面积: 87.8 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: 1
• Log P: -0.5
• LOG S: -2.34
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 3