N-{4-[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]-2-methylphenyl}furan-2-carboxamide

• ChemBase编号: 710223
• 分子式: C21H18N2O5
• 平均质量: 378.37802
• 单一同位素质量: 378.12157169
• SMILES: C(=O)(Nc1c(cc(C(=O)NCc2cc3c(OCO3)cc2)cc1)C)c1occc1
• Canonical SMILES: O=C(c1ccc(c(c1)C)NC(=O)c1ccco1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H18N2O5/c1-13-9-15(5-6-16(13)23-21(25)18-3-2-8-26-18)20(24)22-11-14-4-7-17-19(10-14)28-12-27-17/h2-10H,11-12H2,1H3,(H,22,24)(H,23,25)
• InChIKey: RGBOXVCUKQMTQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]-2-methylphenyl}furan-2-carboxamide
• IUPAC传统名: N-{4-[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]-2-methylphenyl}furan-2-carboxamide
• 别名: N-(4-{[(1,3-benzodioxol-5-ylmethyl)amino]carbonyl}-2-methylphenyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 11.334613
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0608208
• LogD (pH = 7.4): 3.0607736
• Log P: 3.0608215
• 摩尔折射率: 103.3782 cm^3
• 极化性: 38.34006 Å^3
• 极化表面积: 89.8 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: 5
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.85
• 极化表面积: 89.8 Å^2
• 可自由旋转的化学键: 5