N-(4-{[2-(2-methoxyphenyl)ethyl]carbamoyl}-2-methylphenyl)furan-2-carboxamide

• ChemBase编号: 684030
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: C(=O)(Nc1c(cc(C(=O)NCCc2c(OC)cccc2)cc1)C)c1occc1
• Canonical SMILES: COc1ccccc1CCNC(=O)c1ccc(c(c1)C)NC(=O)c1ccco1
• InChI: InChI=1S/C22H22N2O4/c1-15-14-17(9-10-18(15)24-22(26)20-8-5-13-28-20)21(25)23-12-11-16-6-3-4-7-19(16)27-2/h3-10,13-14H,11-12H2,1-2H3,(H,23,25)(H,24,26)
• InChIKey: UGQGPOSEHYKVAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[2-(2-methoxyphenyl)ethyl]carbamoyl}-2-methylphenyl)furan-2-carboxamide
• IUPAC传统名: N-(4-{[2-(2-methoxyphenyl)ethyl]carbamoyl}-2-methylphenyl)furan-2-carboxamide
• 别名: N-[4-({[2-(2-methoxyphenyl)ethyl]amino}carbonyl)-2-methylphenyl]-2-furamide

理论计算性质

JChem

• 摩尔折射率: 108.8295 cm^3
• 极化性: 40.20423 Å^3
• 极化表面积: 80.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.335915
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5685773
• LogD (pH = 7.4): 3.5685303
• Log P: 3.568578

Provided by Chembridge

• 极化表面积: 80.57 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.27