2-(1H-1,3-benzodiazol-1-yl)-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]propanamide

• ChemBase编号: 428283
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: n1(cnc2c1cccc2)C(C(=O)NCc1n[nH]c(=O)c2c1cccc2)C
• Canonical SMILES: O=C(C(n1cnc2c1cccc2)C)NCc1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C19H17N5O2/c1-12(24-11-21-15-8-4-5-9-17(15)24)18(25)20-10-16-13-6-2-3-7-14(13)19(26)23-22-16/h2-9,11-12H,10H2,1H3,(H,20,25)(H,23,26)
• InChIKey: KNPPMZUFRFUYJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-yl)-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]propanamide
• IUPAC传统名: 2-(1,3-benzodiazol-1-yl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]propanamide
• 别名: 2-(1H-benzimidazol-1-yl)-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.0317135
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2182286
• LogD (pH = 7.4): 1.4778296
• Log P: 1.4830242
• 摩尔折射率: 96.5998 cm^3
• 极化性: 37.467194 Å^3
• 极化表面积: 88.38 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: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.83
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4