N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-3-(5-methylfuran-2-yl)benzamide

• ChemBase编号: 570015
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: C(=O)(N(C(c1ncccc1)COC)C)c1cc(c2oc(cc2)C)ccc1
• Canonical SMILES: COCC(N(C(=O)c1cccc(c1)c1ccc(o1)C)C)c1ccccn1
• InChI: InChI=1S/C21H22N2O3/c1-15-10-11-20(26-15)16-7-6-8-17(13-16)21(24)23(2)19(14-25-3)18-9-4-5-12-22-18/h4-13,19H,14H2,1-3H3
• InChIKey: DYOZVEPUTHCOEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.919179
• LogD (pH = 7.4): 2.9313672
• Log P: 2.931525
• 摩尔折射率: 100.3289 cm^3
• 极化性: 39.49434 Å^3
• 极化表面积: 55.57 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: 0
• Log P: 2.37
• LOG S: -2.48
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6