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

• ChemBase编号: 572258
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCCn1c(cc2c1cccc2)C
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C21H20N4O2/c1-15-12-16-6-2-5-9-19(16)25(15)11-10-22-20(26)13-24-14-23-18-8-4-3-7-17(18)21(24)27/h2-9,12,14H,10-11,13H2,1H3,(H,22,26)
• InChIKey: CBRVHVOEQCLEGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methyl-1H-indol-1-yl)ethyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC传统名: N-[2-(2-methylindol-1-yl)ethyl]-2-(4-oxoquinazolin-3-yl)acetamide
• 别名: N-[2-(2-methyl-1H-indol-1-yl)ethyl]-2-(4-oxo-3(4H)-quinazolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.17969
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1657174
• LogD (pH = 7.4): 2.1668406
• Log P: 2.1668549
• 摩尔折射率: 105.8215 cm^3
• 极化性: 40.11356 Å^3
• 极化表面积: 66.7 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: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.96
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 5