5-{[4-(4-chlorophenyl)butanamido]methyl}-N,N-dimethylfuran-2-carboxamide

• ChemBase编号: 716147
• 分子式: C18H21ClN2O3
• 平均质量: 348.82394
• 单一同位素质量: 348.12407022
• SMILES: c1(C(=O)N(C)C)oc(cc1)CNC(=O)CCCc1ccc(Cl)cc1
• Canonical SMILES: O=C(NCc1ccc(o1)C(=O)N(C)C)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C18H21ClN2O3/c1-21(2)18(23)16-11-10-15(24-16)12-20-17(22)5-3-4-13-6-8-14(19)9-7-13/h6-11H,3-5,12H2,1-2H3,(H,20,22)
• InChIKey: BWKGTSGVJFZCPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(4-chlorophenyl)butanamido]methyl}-N,N-dimethylfuran-2-carboxamide
• IUPAC传统名: 5-{[4-(4-chlorophenyl)butanamido]methyl}-N,N-dimethylfuran-2-carboxamide
• 别名: 5-({[4-(4-chlorophenyl)butanoyl]amino}methyl)-N,N-dimethyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.127088
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5236228
• LogD (pH = 7.4): 2.523622
• Log P: 2.523623
• 摩尔折射率: 93.8441 cm^3
• 极化性: 35.619514 Å^3
• 极化表面积: 62.55 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: 1
• Log P: 2.15
• LOG S: -3.58
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 7