N-{2-[(2,6-dimethylphenyl)carbamoyl]phenyl}-5-methoxyfuran-2-carboxamide

• ChemBase编号: 570401
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: C(=O)(Nc1c(cccc1C)C)c1c(NC(=O)c2oc(cc2)OC)cccc1
• Canonical SMILES: COc1ccc(o1)C(=O)Nc1ccccc1C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C21H20N2O4/c1-13-7-6-8-14(2)19(13)23-20(24)15-9-4-5-10-16(15)22-21(25)17-11-12-18(26-3)27-17/h4-12H,1-3H3,(H,22,25)(H,23,24)
• InChIKey: VACZYEOSOTVBSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2,6-dimethylphenyl)carbamoyl]phenyl}-5-methoxyfuran-2-carboxamide
• IUPAC传统名: N-{2-[(2,6-dimethylphenyl)carbamoyl]phenyl}-5-methoxyfuran-2-carboxamide
• 别名: N-(2-{[(2,6-dimethylphenyl)amino]carbonyl}phenyl)-5-methoxy-2-furamide

理论计算性质

JChem

• Acid pKa: 10.223711
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.175717
• LogD (pH = 7.4): 4.175106
• Log P: 4.1757245
• 摩尔折射率: 105.3148 cm^3
• 极化性: 38.476223 Å^3
• 极化表面积: 80.57 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: 2
• Log P: 2.75
• LOG S: -4.2
• 极化表面积: 80.57 Å^2
• 可自由旋转的化学键: 5