2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide

• ChemBase编号: 735315
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)C
• Canonical SMILES: Cc1cc(CNC(=O)Cn2cnc3c(c2=O)cccc3)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C22H22N4O2/c1-13-8-16(21-18(9-13)14(2)15(3)25-21)10-23-20(27)11-26-12-24-19-7-5-4-6-17(19)22(26)28/h4-9,12,25H,10-11H2,1-3H3,(H,23,27)
• InChIKey: PWKZBVNENFZCSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide
• IUPAC传统名: 2-(4-oxoquinazolin-3-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide
• 别名: 2-(4-oxoquinazolin-3(4H)-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.119994
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8916364
• LogD (pH = 7.4): 2.8927596
• Log P: 2.8927739
• 摩尔折射率: 111.5308 cm^3
• 极化性: 41.796474 Å^3
• 极化表面积: 77.56 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: 3
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.29
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4