N-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 837513
• 分子式: C19H16ClN5O2
• 平均质量: 381.81564
• 单一同位素质量: 381.09925246
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCc1nc2c([nH]1)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(n2)CNC(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C19H16ClN5O2/c1-11-13-4-2-3-5-14(13)19(27)25(24-11)10-18(26)21-9-17-22-15-7-6-12(20)8-16(15)23-17/h2-8H,9-10H2,1H3,(H,21,26)(H,22,23)
• InChIKey: XHQFQPQTTKEIGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-[(5-chloro-3H-1,3-benzodiazol-2-yl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.076758
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.528505
• LogD (pH = 7.4): 1.6396508
• Log P: 1.6413693
• 摩尔折射率: 101.3514 cm^3
• 极化性: 39.34882 Å^3
• 极化表面积: 90.45 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: 1.51
• LOG S: -3.27
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4