2,3,5,6-tetramethyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]benzamide

• ChemBase编号: 541622
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNC(=O)c1c(c(cc(c1C)C)C)C
• Canonical SMILES: O=C(c1c(C)c(C)cc(c1C)C)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C20H21N3O2/c1-11-9-12(2)14(4)18(13(11)3)20(25)21-10-17-22-16-8-6-5-7-15(16)19(24)23-17/h5-9H,10H2,1-4H3,(H,21,25)(H,22,23,24)
• InChIKey: WTRIBXBYDGBJHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5,6-tetramethyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]benzamide
• IUPAC传统名: 2,3,5,6-tetramethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
• 别名: 2,3,5,6-tetramethyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.653107
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.575551
• LogD (pH = 7.4): 3.573926
• Log P: 3.5760171
• 摩尔折射率: 101.0287 cm^3
• 极化性: 36.305435 Å^3
• 极化表面积: 70.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.57
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 3