N-{2-[benzyl(methyl)amino]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl}-2-methoxyacetamide

• ChemBase编号: 659257
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nc2c(C(NC(=O)COC)CC(C2)(C)C)cn1)N(Cc1ccccc1)C
• Canonical SMILES: COCC(=O)NC1CC(C)(C)Cc2c1cnc(n2)N(Cc1ccccc1)C
• InChI: InChI=1S/C21H28N4O2/c1-21(2)10-17(23-19(26)14-27-4)16-12-22-20(24-18(16)11-21)25(3)13-15-8-6-5-7-9-15/h5-9,12,17H,10-11,13-14H2,1-4H3,(H,23,26)
• InChIKey: GFBFBNCYRUHAAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.229014
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7761753
• LogD (pH = 7.4): 2.7812414
• Log P: 2.781307
• 摩尔折射率: 106.8618 cm^3
• 极化性: 40.615818 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.47
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5