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

• ChemBase编号: 538745
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(nc2c(C(NC(=O)c3oc(cc3)OC)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: COc1ccc(o1)C(=O)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C20H26N4O4/c1-20(2)10-14(22-18(25)16-4-5-17(26-3)28-16)13-12-21-19(23-15(13)11-20)24-6-8-27-9-7-24/h4-5,12,14H,6-11H2,1-3H3,(H,22,25)
• InChIKey: OTOACXWVYXLVJT-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]-5-methoxyfuran-2-carboxamide
• IUPAC传统名: N-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]-5-methoxyfuran-2-carboxamide
• 别名: N-[7,7-dimethyl-2-(4-morpholinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]-5-methoxy-2-furamide

理论计算性质

JChem

• Acid pKa: 14.048815
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8537459
• LogD (pH = 7.4): 1.8584356
• Log P: 1.8584958
• 摩尔折射率: 103.6482 cm^3
• 极化性: 39.136715 Å^3
• 极化表面积: 89.72 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: 6
• 质子供体: 1
• Log P: 2.33
• LOG S: -5.21
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 3