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

• ChemBase编号: 725887
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCc1c[nH]c2c1cccc2)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C21H20N4O2/c26-20(10-9-14-13-23-17-7-3-1-5-15(14)17)22-12-11-19-24-18-8-4-2-6-16(18)21(27)25-19/h1-8,13,23H,9-12H2,(H,22,26)(H,24,25,27)
• InChIKey: OLSWQAVVDFQAOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indol-3-yl)-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-(1H-indol-3-yl)-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]propanamide
• 别名: 3-(1H-indol-3-yl)-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.8962755
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.279518
• LogD (pH = 7.4): 2.2817988
• Log P: 2.2828405
• 摩尔折射率: 105.3022 cm^3
• 极化性: 40.193058 Å^3
• 极化表面积: 86.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.27
• LOG S: -2.91
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 6