N-[(6-chloropyridin-3-yl)methyl]-5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 729311
• 分子式: C18H22ClN3O2
• 平均质量: 347.83918
• 单一同位素质量: 347.14005464
• SMILES: c1(cc(oc1CC)C(=O)NCc1cnc(Cl)cc1)CN1CCCC1
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)NCc1ccc(nc1)Cl
• InChI: InChI=1S/C18H22ClN3O2/c1-2-15-14(12-22-7-3-4-8-22)9-16(24-15)18(23)21-11-13-5-6-17(19)20-10-13/h5-6,9-10H,2-4,7-8,11-12H2,1H3,(H,21,23)
• InChIKey: NODPNUMAGHQXLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-chloropyridin-3-yl)methyl]-5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-[(6-chloropyridin-3-yl)methyl]-5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: N-[(6-chloropyridin-3-yl)methyl]-5-ethyl-4-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.160676
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.074716106
• LogD (pH = 7.4): 1.6983606
• Log P: 2.5081093
• 摩尔折射率: 96.5032 cm^3
• 极化性: 36.123463 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: 2.75
• LOG S: -4.09
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6