4-[(diethylamino)methyl]-5-ethyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]furan-2-carboxamide

• ChemBase编号: 829191
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNC(=O)c1oc(c(c1)CN(CC)CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)NCc1nc2ccccc2c(=O)[nH]1)CC
• InChI: InChI=1S/C21H26N4O3/c1-4-17-14(13-25(5-2)6-3)11-18(28-17)21(27)22-12-19-23-16-10-8-7-9-15(16)20(26)24-19/h7-11H,4-6,12-13H2,1-3H3,(H,22,27)(H,23,24,26)
• InChIKey: CEVLZUDPRXZIJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(diethylamino)methyl]-5-ethyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 4-[(diethylamino)methyl]-5-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]furan-2-carboxamide
• 别名: 4-[(diethylamino)methyl]-5-ethyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 9.668131
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6778915
• LogD (pH = 7.4): 1.094585
• Log P: 1.8201132
• 摩尔折射率: 110.9684 cm^3
• 极化性: 40.472042 Å^3
• 极化表面积: 86.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.73
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 8