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

• ChemBase编号: 358177
• 分子式: C20H17N3O4
• 平均质量: 363.36668
• 单一同位素质量: 363.12190604
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)CNC(=O)c1oc(cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)NCc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C20H17N3O4/c1-26-14-5-3-13(4-6-14)17-8-9-18(27-17)19(24)21-11-12-2-7-15-16(10-12)23-20(25)22-15/h2-10H,11H2,1H3,(H,21,24)(H2,22,23,25)
• InChIKey: SPAVZBIXAPEPGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.6987095
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.4140007
• LogD (pH = 7.4): 2.4139986
• Log P: 2.4140007
• 摩尔折射率: 102.4503 cm^3
• 极化性: 38.365803 Å^3
• 极化表面积: 92.6 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: 3.06
• LOG S: -4.47
• 极化表面积: 100.12 Å^2
• 可自由旋转的化学键: 5