N-methyl-5-{[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamido]methyl}furan-2-carboxamide

• ChemBase编号: 853639
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(oc(cc1)CNC(=O)C(N1CCCC1)c1cnccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(o1)CNC(=O)C(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C18H22N4O3/c1-19-17(23)15-7-6-14(25-15)12-21-18(24)16(22-9-2-3-10-22)13-5-4-8-20-11-13/h4-8,11,16H,2-3,9-10,12H2,1H3,(H,19,23)(H,21,24)
• InChIKey: UTSZBNLJLNSHOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamido]methyl}furan-2-carboxamide
• IUPAC传统名: N-methyl-5-{[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamido]methyl}furan-2-carboxamide
• 别名: N-methyl-5-({[3-pyridinyl(1-pyrrolidinyl)acetyl]amino}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 12.663789
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3864716
• LogD (pH = 7.4): -0.1214022
• Log P: -0.0115220845
• 摩尔折射率: 93.3897 cm^3
• 极化性: 35.487606 Å^3
• 极化表面积: 87.47 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: 5
• 质子供体: 2
• Log P: -0.45
• LOG S: -1.32
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 6