N-(2-methoxyethyl)-3-(5-methylfuran-2-yl)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 394936
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: C(=O)(N(Cc1ccncc1)CCOC)c1cc(c2oc(cc2)C)ccc1
• Canonical SMILES: COCCN(C(=O)c1cccc(c1)c1ccc(o1)C)Cc1ccncc1
• InChI: InChI=1S/C21H22N2O3/c1-16-6-7-20(26-16)18-4-3-5-19(14-18)21(24)23(12-13-25-2)15-17-8-10-22-11-9-17/h3-11,14H,12-13,15H2,1-2H3
• InChIKey: YBNHVXSYDZMQCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3-(5-methylfuran-2-yl)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: N-(2-methoxyethyl)-3-(5-methylfuran-2-yl)-N-(pyridin-4-ylmethyl)benzamide
• 别名: N-(2-methoxyethyl)-3-(5-methyl-2-furyl)-N-(pyridin-4-ylmethyl)benzamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5284963
• LogD (pH = 7.4): 2.6364772
• Log P: 2.6380968
• 摩尔折射率: 101.1058 cm^3
• 极化性: 39.49385 Å^3
• 极化表面积: 55.57 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.39
• 极化表面积: 55.57 Å^2