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

• ChemBase编号: 694912
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC(=O)c1c(c(cc(c1C)C)C)C
• Canonical SMILES: O=C(c1c(C)c(C)cc(c1C)C)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C21H23N3O2/c1-12-11-13(2)15(4)19(14(12)3)21(26)22-10-9-18-23-17-8-6-5-7-16(17)20(25)24-18/h5-8,11H,9-10H2,1-4H3,(H,22,26)(H,23,24,25)
• InChIKey: CGWBTGSCTTVMDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.896274
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8097072
• LogD (pH = 7.4): 3.8119884
• Log P: 3.81303
• 摩尔折射率: 105.7281 cm^3
• 极化性: 38.14631 Å^3
• 极化表面积: 70.56 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: 2.39
• LOG S: -3.79
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4