N-{3-[(2,6-dimethylphenyl)carbamoyl]phenyl}-3-methylfuran-2-carboxamide

• ChemBase编号: 743525
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: C(=O)(c1c(cco1)C)Nc1cc(C(=O)Nc2c(cccc2C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)NC(=O)c1occc1C)Nc1c(C)cccc1C
• InChI: InChI=1S/C21H20N2O3/c1-13-6-4-7-14(2)18(13)23-20(24)16-8-5-9-17(12-16)22-21(25)19-15(3)10-11-26-19/h4-12H,1-3H3,(H,22,25)(H,23,24)
• InChIKey: KCPUVKYEDWWKKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(2,6-dimethylphenyl)carbamoyl]phenyl}-3-methylfuran-2-carboxamide
• IUPAC传统名: N-{3-[(2,6-dimethylphenyl)carbamoyl]phenyl}-3-methylfuran-2-carboxamide
• 别名: N-(3-{[(2,6-dimethylphenyl)amino]carbonyl}phenyl)-3-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 11.132308
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.7575254
• LogD (pH = 7.4): 4.7574496
• Log P: 4.7575264
• 摩尔折射率: 104.6395 cm^3
• 极化性: 37.70776 Å^3
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.86
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 4