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

• ChemBase编号: 478324
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(cc(oc1CC)C(=O)NCc1cc2[nH]c(=O)[nH]c2cc1)CN(CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)NCc1ccc2c(c1)[nH]c(=O)[nH]2)CC
• InChI: InChI=1S/C20H26N4O3/c1-4-17-14(12-24(5-2)6-3)10-18(27-17)19(25)21-11-13-7-8-15-16(9-13)23-20(26)22-15/h7-10H,4-6,11-12H2,1-3H3,(H,21,25)(H2,22,23,26)
• InChIKey: QOUOQIRBOXZYHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.691625
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.25652647
• LogD (pH = 7.4): 1.5176065
• Log P: 2.381542
• 摩尔折射率: 108.687 cm^3
• 极化性: 39.247814 Å^3
• 极化表面积: 86.61 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: 4
• 质子供体: 3
• Log P: 2.86
• LOG S: -4.34
• 极化表面积: 94.13 Å^2
• 可自由旋转的化学键: 8