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

• ChemBase编号: 367486
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(C(=O)NC2c3c(nc(nc3)N3CCOCC3)CC(C2)(C)C)c(occ1)C
• Canonical SMILES: O=C(c1ccoc1C)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C20H26N4O3/c1-13-14(4-7-27-13)18(25)22-16-10-20(2,3)11-17-15(16)12-21-19(23-17)24-5-8-26-9-6-24/h4,7,12,16H,5-6,8-11H2,1-3H3,(H,22,25)
• InChIKey: FABXYUXRYMJXBL-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-methylfuran-3-carboxamide
• IUPAC传统名: N-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]-2-methylfuran-3-carboxamide
• 别名: N-[7,7-dimethyl-2-(4-morpholinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.485153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2016864
• LogD (pH = 7.4): 2.206376
• Log P: 2.2064364
• 摩尔折射率: 103.2039 cm^3
• 极化性: 38.34722 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: 2.28
• LOG S: -4.96
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 3