5-(2-chlorophenyl)-N-ethyl-2-methyl-N-(oxan-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 845706
• 分子式: C20H24ClNO3
• 平均质量: 361.86246
• 单一同位素质量: 361.14447131
• SMILES: c1(cc(oc1C)c1c(Cl)cccc1)C(=O)N(CC1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)c1cc(oc1C)c1ccccc1Cl)CC1CCOCC1
• InChI: InChI=1S/C20H24ClNO3/c1-3-22(13-15-8-10-24-11-9-15)20(23)17-12-19(25-14(17)2)16-6-4-5-7-18(16)21/h4-7,12,15H,3,8-11,13H2,1-2H3
• InChIKey: DAWMWAYIBPSNAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-ethyl-2-methyl-N-(oxan-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-ethyl-2-methyl-N-(oxan-4-ylmethyl)furan-3-carboxamide
• 别名: 5-(2-chlorophenyl)-N-ethyl-2-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)-3-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.560911
• LogD (pH = 7.4): 3.560911
• Log P: 3.560911
• 摩尔折射率: 100.4535 cm^3
• 极化性: 39.31683 Å^3
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.64
• LOG S: -4.95
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 5