N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase编号: 634863
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCc1nc2c([nH]1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CNC(=O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C19H17N5O2/c1-12-6-7-15-16(8-12)23-17(22-15)9-20-18(25)10-24-11-21-14-5-3-2-4-13(14)19(24)26/h2-8,11H,9-10H2,1H3,(H,20,25)(H,22,23)
• InChIKey: OGHOLJYKKXCVNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC传统名: N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide
• 别名: N-[(5-methyl-1H-benzimidazol-2-yl)methyl]-2-(4-oxoquinazolin-3(4H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.712087
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1647682
• LogD (pH = 7.4): 1.4354612
• Log P: 1.4404538
• 摩尔折射率: 98.4909 cm^3
• 极化性: 37.381336 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: 1.69
• LOG S: -3.18
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4