3-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)-N-(5-methylpyridin-3-yl)benzamide

• ChemBase编号: 547505
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: C(=O)(Nc1cc(cnc1)C)c1cc(CN(C(c2occc2)C)C)ccc1
• Canonical SMILES: Cc1cncc(c1)NC(=O)c1cccc(c1)CN(C(c1ccco1)C)C
• InChI: InChI=1S/C21H23N3O2/c1-15-10-19(13-22-12-15)23-21(25)18-7-4-6-17(11-18)14-24(3)16(2)20-8-5-9-26-20/h4-13,16H,14H2,1-3H3,(H,23,25)
• InChIKey: BBBCOMKWAHHSGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)-N-(5-methylpyridin-3-yl)benzamide
• IUPAC传统名: 3-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)-N-(5-methylpyridin-3-yl)benzamide
• 别名: 3-{[[1-(2-furyl)ethyl](methyl)amino]methyl}-N-(5-methylpyridin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.882381
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.285887
• LogD (pH = 7.4): 3.055858
• Log P: 3.503571
• 摩尔折射率: 104.4408 cm^3
• 极化性: 39.14859 Å^3
• 极化表面积: 58.37 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: 3.25
• LOG S: -4.52
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6