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

• ChemBase编号: 727165
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c1(nc2c(C(NC(=O)COc3ccccc3)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1)COc1ccccc1
• InChI: InChI=1S/C22H28N4O3/c1-22(2)12-18(24-20(27)15-29-16-6-4-3-5-7-16)17-14-23-21(25-19(17)13-22)26-8-10-28-11-9-26/h3-7,14,18H,8-13,15H2,1-2H3,(H,24,27)
• InChIKey: NTAUDYJBYUJWBJ-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-phenoxyacetamide
• IUPAC传统名: N-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]-2-phenoxyacetamide
• 别名: N-[7,7-dimethyl-2-(4-morpholinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 13.1400585
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.524608
• LogD (pH = 7.4): 2.5292978
• Log P: 2.5293586
• 摩尔折射率: 110.8324 cm^3
• 极化性: 42.41926 Å^3
• 极化表面积: 76.58 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: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.6
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5