N-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-(furan-2-yl)propanamide

• ChemBase编号: 717355
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(nc2c(C(NC(=O)CCc3occc3)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1)CCc1ccco1
• InChI: InChI=1S/C21H28N4O3/c1-21(2)12-17(23-19(26)6-5-15-4-3-9-28-15)16-14-22-20(24-18(16)13-21)25-7-10-27-11-8-25/h3-4,9,14,17H,5-8,10-13H2,1-2H3,(H,23,26)
• InChIKey: VEJFQXYXVOEBSM-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]-3-(furan-2-yl)propanamide
• IUPAC传统名: N-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]-3-(furan-2-yl)propanamide
• 别名: N-[7,7-dimethyl-2-(4-morpholinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]-3-(2-furyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.861379
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1909518
• LogD (pH = 7.4): 2.1956425
• Log P: 2.1957028
• 摩尔折射率: 106.7381 cm^3
• 极化性: 40.46206 Å^3
• 极化表面积: 80.49 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: 2.34
• LOG S: -4.78
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5