4-[(diethylamino)methyl]-5-ethyl-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]furan-2-carboxamide

• ChemBase编号: 349281
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(cc(oc1CC)C(=O)NCc1n[nH]c(=O)c2c1cccc2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)NCc1n[nH]c(=O)c2c1cccc2)CC
• InChI: InChI=1S/C21H26N4O3/c1-4-18-14(13-25(5-2)6-3)11-19(28-18)21(27)22-12-17-15-9-7-8-10-16(15)20(26)24-23-17/h7-11H,4-6,12-13H2,1-3H3,(H,22,27)(H,24,26)
• InChIKey: WRNNVCATCIIPHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(diethylamino)methyl]-5-ethyl-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 4-[(diethylamino)methyl]-5-ethyl-N-[(4-oxo-3H-phthalazin-1-yl)methyl]furan-2-carboxamide
• 别名: 4-[(diethylamino)methyl]-5-ethyl-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]-2-furamide

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 11.035204
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.61661613
• LogD (pH = 7.4): 1.1574346
• Log P: 2.0212684
• 摩尔折射率: 109.5748 cm^3
• 极化性: 40.478024 Å^3
• 极化表面积: 86.94 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 2
• Log P: 2.48
• LOG S: -4.11
• 极化表面积: 91.23 Å^2