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

• ChemBase编号: 599869
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCc1nc2c([nH]1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNC(=O)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C19H17N5O3/c1-27-13-6-7-15-16(8-13)23-17(22-15)10-20-18(25)11-24-19(26)14-5-3-2-4-12(14)9-21-24/h2-9H,10-11H2,1H3,(H,20,25)(H,22,23)
• InChIKey: YYBHMSRKBTWOAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.391547
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8186102
• LogD (pH = 7.4): 1.0308747
• Log P: 1.0345082
• 摩尔折射率: 99.191 cm^3
• 极化性: 38.150368 Å^3
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.18
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 5