N-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-2-(2-methylphenyl)acetamide

• ChemBase编号: 535805
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1(nc2c(C(NC(=O)Cc3c(C)cccc3)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: O=C(Cc1ccccc1C)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C23H30N4O2/c1-16-6-4-5-7-17(16)12-21(28)25-19-13-23(2,3)14-20-18(19)15-24-22(26-20)27-8-10-29-11-9-27/h4-7,15,19H,8-14H2,1-3H3,(H,25,28)
• InChIKey: IFAUBOHJJNMAOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-2-(2-methylphenyl)acetamide
• IUPAC传统名: N-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]-2-(2-methylphenyl)acetamide
• 别名: N-[7,7-dimethyl-2-(4-morpholinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]-2-(2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.264171
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3554654
• LogD (pH = 7.4): 3.360156
• Log P: 3.3602161
• 摩尔折射率: 114.6334 cm^3
• 极化性: 43.494232 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -5.67
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4