N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)furan-3-carboxamide

• ChemBase编号: 442409
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c1(C(=O)NCc2c(N(Cc3ccccc3)C)nccc2)cocc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1cocc1)Cc1ccccc1
• InChI: InChI=1S/C19H19N3O2/c1-22(13-15-6-3-2-4-7-15)18-16(8-5-10-20-18)12-21-19(23)17-9-11-24-14-17/h2-11,14H,12-13H2,1H3,(H,21,23)
• InChIKey: BDFYOTXMYZCIJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)furan-3-carboxamide
• IUPAC传统名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)furan-3-carboxamide
• 别名: N-({2-[benzyl(methyl)amino]-3-pyridinyl}methyl)-3-furamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.4330454
• LogD (pH = 7.4): 3.0979037
• Log P: 3.121583
• 摩尔折射率: 94.3569 cm^3
• 极化性: 34.97474 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
• Acid pKa: 13.9655485
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 2.99
• LOG S: -4.22
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3