N-(4-{[1-(1H-1,3-benzodiazol-2-yl)ethyl]carbamoyl}phenyl)-2-methylfuran-3-carboxamide

• ChemBase编号: 639969
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: c1(C(=O)Nc2ccc(C(=O)NC(c3nc4c([nH]3)cccc4)C)cc2)c(occ1)C
• Canonical SMILES: O=C(c1ccc(cc1)NC(=O)c1ccoc1C)NC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C22H20N4O3/c1-13(20-25-18-5-3-4-6-19(18)26-20)23-21(27)15-7-9-16(10-8-15)24-22(28)17-11-12-29-14(17)2/h3-13H,1-2H3,(H,23,27)(H,24,28)(H,25,26)
• InChIKey: SQAQXXPYBSJHMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[1-(1H-1,3-benzodiazol-2-yl)ethyl]carbamoyl}phenyl)-2-methylfuran-3-carboxamide
• IUPAC传统名: N-(4-{[1-(1H-1,3-benzodiazol-2-yl)ethyl]carbamoyl}phenyl)-2-methylfuran-3-carboxamide
• 别名: N-[4-({[1-(1H-benzimidazol-2-yl)ethyl]amino}carbonyl)phenyl]-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 11.340463
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.0223627
• LogD (pH = 7.4): 3.1302884
• Log P: 3.1319158
• 摩尔折射率: 110.5737 cm^3
• 极化性: 41.991444 Å^3
• 极化表面积: 100.02 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: 2.7
• LOG S: -4.34
• 极化表面积: 100.02 Å^2
• 可自由旋转的化学键: 5