N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 861646
• 分子式: C15H17N3O4
• 平均质量: 303.31318
• 单一同位素质量: 303.12190604
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C15H17N3O4/c1-2-22-12-8-21-7-11(12)16-15(20)13-9-5-3-4-6-10(9)14(19)18-17-13/h3-6,11-12H,2,7-8H2,1H3,(H,16,20)(H,18,19)/t11-,12-/m0/s1
• InChIKey: BICAKKWWOMUQEJ-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-oxo-3H-phthalazine-1-carboxamide
• 别名: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.788565
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.42222583
• LogD (pH = 7.4): 0.4220706
• Log P: 0.42222783
• 摩尔折射率: 78.7171 cm^3
• 极化性: 29.818241 Å^3
• 极化表面积: 89.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.11
• LOG S: -2.82
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 4