N-[phenyl(pyridin-4-yl)methyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 756421
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(C(=O)NC(c2ccncc2)c2ccccc2)oc(cc1)CN1CCCC1
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)NC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c26-22(20-9-8-19(27-20)16-25-14-4-5-15-25)24-21(17-6-2-1-3-7-17)18-10-12-23-13-11-18/h1-3,6-13,21H,4-5,14-16H2,(H,24,26)
• InChIKey: WZRIVUHINZEDLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.925047
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18869245
• LogD (pH = 7.4): 2.043573
• Log P: 2.666045
• 摩尔折射率: 105.1237 cm^3
• 极化性: 40.157314 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: 2.72
• LOG S: -2.86
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6