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

• ChemBase编号: 714431
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(nc2c(C(NC(=O)c3occc3)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: O=C(c1ccco1)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C19H24N4O3/c1-19(2)10-14(21-17(24)16-4-3-7-26-16)13-12-20-18(22-15(13)11-19)23-5-8-25-9-6-23/h3-4,7,12,14H,5-6,8-11H2,1-2H3,(H,21,24)
• InChIKey: AVWVTWUHQUJQDU-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]furan-2-carboxamide
• IUPAC传统名: N-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]furan-2-carboxamide
• 别名: N-[7,7-dimethyl-2-(4-morpholinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.065068
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9221262
• LogD (pH = 7.4): 1.9268159
• Log P: 1.9268761
• 摩尔折射率: 97.9317 cm^3
• 极化性: 36.589844 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -4.58
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 3