5-(2-chlorophenyl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]furan-2-carboxamide

• ChemBase编号: 394114
• 分子式: C19H20ClN3O2
• 平均质量: 357.834
• 单一同位素质量: 357.12440458
• SMILES: c1(oc(c2c(Cl)cccc2)cc1)C(=O)N(CCCc1n(ccn1)C)C
• Canonical SMILES: CN(C(=O)c1ccc(o1)c1ccccc1Cl)CCCc1nccn1C
• InChI: InChI=1S/C19H20ClN3O2/c1-22-13-11-21-18(22)8-5-12-23(2)19(24)17-10-9-16(25-17)14-6-3-4-7-15(14)20/h3-4,6-7,9-11,13H,5,8,12H2,1-2H3
• InChIKey: RWFSRZVIFWXDGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]furan-2-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]furan-2-carboxamide
• 别名: 5-(2-chlorophenyl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1977139
• LogD (pH = 7.4): 2.8927243
• Log P: 2.9312756
• 摩尔折射率: 98.3847 cm^3
• 极化性: 38.396183 Å^3
• 极化表面积: 51.27 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: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.34
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 6