5-{[3-(3-chlorophenyl)-3-phenylpropanamido]methyl}-N-methylfuran-2-carboxamide

• ChemBase编号: 715363
• 分子式: C22H21ClN2O3
• 平均质量: 396.86674
• 单一同位素质量: 396.12407022
• SMILES: c1(oc(cc1)CNC(=O)CC(c1cc(Cl)ccc1)c1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(o1)CNC(=O)CC(c1cccc(c1)Cl)c1ccccc1
• InChI: InChI=1S/C22H21ClN2O3/c1-24-22(27)20-11-10-18(28-20)14-25-21(26)13-19(15-6-3-2-4-7-15)16-8-5-9-17(23)12-16/h2-12,19H,13-14H2,1H3,(H,24,27)(H,25,26)
• InChIKey: ONDSIUQPKWYFNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(3-chlorophenyl)-3-phenylpropanamido]methyl}-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-{[3-(3-chlorophenyl)-3-phenylpropanamido]methyl}-N-methylfuran-2-carboxamide
• 别名: 5-({[3-(3-chlorophenyl)-3-phenylpropanoyl]amino}methyl)-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.070081
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2762012
• LogD (pH = 7.4): 3.2762003
• Log P: 3.2762012
• 摩尔折射率: 108.99 cm^3
• 极化性: 41.502888 Å^3
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.57
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 7