N-[(2-ethoxyphenyl)methyl]-4-oxo-N-(prop-2-en-1-yl)-3,4-dihydroquinazoline-2-carboxamide

• ChemBase编号: 349763
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N(Cc1c(OCC)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1nc2ccccc2c(=O)[nH]1)Cc1ccccc1OCC
• InChI: InChI=1S/C21H21N3O3/c1-3-13-24(14-15-9-5-8-12-18(15)27-4-2)21(26)19-22-17-11-7-6-10-16(17)20(25)23-19/h3,5-12H,1,4,13-14H2,2H3,(H,22,23,25)
• InChIKey: UHBHUNQBYMENTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxyphenyl)methyl]-4-oxo-N-(prop-2-en-1-yl)-3,4-dihydroquinazoline-2-carboxamide
• IUPAC传统名: N-[(2-ethoxyphenyl)methyl]-4-oxo-N-(prop-2-en-1-yl)-3H-quinazoline-2-carboxamide
• 别名: N-allyl-N-(2-ethoxybenzyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.7526464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0261555
• LogD (pH = 7.4): 2.8901918
• Log P: 3.0283039
• 摩尔折射率: 105.7875 cm^3
• 极化性: 39.10452 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.02
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 7