5-({[3-(2-methoxyphenyl)phenyl]formamido}methyl)-N-methylfuran-2-carboxamide

• ChemBase编号: 704611
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: c1(oc(cc1)CNC(=O)c1cc(c2c(OC)cccc2)ccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(o1)CNC(=O)c1cccc(c1)c1ccccc1OC
• InChI: InChI=1S/C21H20N2O4/c1-22-21(25)19-11-10-16(27-19)13-23-20(24)15-7-5-6-14(12-15)17-8-3-4-9-18(17)26-2/h3-12H,13H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: IHYGIWPLWLRQOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[3-(2-methoxyphenyl)phenyl]formamido}methyl)-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-({[3-(2-methoxyphenyl)phenyl]formamido}methyl)-N-methylfuran-2-carboxamide
• 别名: 5-({[(2'-methoxybiphenyl-3-yl)carbonyl]amino}methyl)-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.758504
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3161535
• LogD (pH = 7.4): 2.3161533
• Log P: 2.3161535
• 摩尔折射率: 102.4886 cm^3
• 极化性: 39.598633 Å^3
• 极化表面积: 80.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.59
• 极化表面积: 80.57 Å^2
• 可自由旋转的化学键: 6