5-(2-chlorophenyl)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-2-methylfuran-3-carboxamide

• ChemBase编号: 322394
• 分子式: C20H19ClN2O3
• 平均质量: 370.82946
• 单一同位素质量: 370.10842016
• SMILES: c1(cc(oc1C)c1c(Cl)cccc1)C(=O)NC(c1ncccc1)COC
• Canonical SMILES: COCC(c1ccccn1)NC(=O)c1cc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C20H19ClN2O3/c1-13-15(11-19(26-13)14-7-3-4-8-16(14)21)20(24)23-18(12-25-2)17-9-5-6-10-22-17/h3-11,18H,12H2,1-2H3,(H,23,24)
• InChIKey: MWTDFPTWNVKVEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-2-methylfuran-3-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-2-methylfuran-3-carboxamide
• 别名: 5-(2-chlorophenyl)-N-(2-methoxy-1-pyridin-2-ylethyl)-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.65113
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.299375
• LogD (pH = 7.4): 3.3117335
• Log P: 3.3118935
• 摩尔折射率: 100.237 cm^3
• 极化性: 39.531616 Å^3
• 极化表面积: 64.36 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: 1
• Log P: 3.01
• LOG S: -3.17
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6