N-(4-{[(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)amino]methyl}phenyl)acetamide

• ChemBase编号: 579158
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NCc1ccc(NC(=O)C)cc1)(C)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CNC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C23H32N4O/c1-15(28)26-17-9-7-16(8-10-17)13-24-19-11-23(5,6)12-20-18(19)14-25-21(27-20)22(2,3)4/h7-10,14,19,24H,11-13H2,1-6H3,(H,26,28)
• InChIKey: JCWPOGSUPGEPKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)amino]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)amino]methyl}phenyl)acetamide
• 别名: N-(4-{[(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl)amino]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355122
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4915041
• LogD (pH = 7.4): 3.1634111
• Log P: 4.442089
• 摩尔折射率: 114.5544 cm^3
• 极化性: 43.913048 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.07
• LOG S: -5.42
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5