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

• ChemBase编号: 784270
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)CNC(=O)c1oc(cc1)C(N1CCCCC1)C
• Canonical SMILES: O=C(c1ccc(o1)C(N1CCCCC1)C)NCc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C20H24N4O3/c1-13(24-9-3-2-4-10-24)17-7-8-18(27-17)19(25)21-12-14-5-6-15-16(11-14)23-20(26)22-15/h5-8,11,13H,2-4,9-10,12H2,1H3,(H,21,25)(H2,22,23,26)
• InChIKey: KLFJWJCROKUHDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.675741
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.3674461
• LogD (pH = 7.4): 1.4001513
• Log P: 2.1327846
• 摩尔折射率: 105.9544 cm^3
• 极化性: 38.601692 Å^3
• 极化表面积: 86.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.33
• LOG S: -3.87
• 极化表面积: 94.13 Å^2
• 可自由旋转的化学键: 5