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

• ChemBase编号: 827497
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCCc1nc2c([nH]1)ccc(c2C)C
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NCCc1[nH]c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C21H21N5O2/c1-13-7-8-17-20(14(13)2)25-18(24-17)9-10-22-19(27)11-26-12-23-16-6-4-3-5-15(16)21(26)28/h3-8,12H,9-11H2,1-2H3,(H,22,27)(H,24,25)
• InChIKey: UCBSGJDRTCMWTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.580509
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5437958
• LogD (pH = 7.4): 2.1698532
• Log P: 2.190888
• 摩尔折射率: 108.2315 cm^3
• 极化性: 40.987568 Å^3
• 极化表面积: 90.45 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: 4
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.71
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5