N-(furan-2-ylmethyl)-4-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]pyridine-2-carboxamide

• ChemBase编号: 481874
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: N1(CC(c2c(C)cccc2)(CC1)O)c1cc(C(=O)NCc2occc2)ncc1
• Canonical SMILES: O=C(c1nccc(c1)N1CCC(C1)(O)c1ccccc1C)NCc1ccco1
• InChI: InChI=1S/C22H23N3O3/c1-16-5-2-3-7-19(16)22(27)9-11-25(15-22)17-8-10-23-20(13-17)21(26)24-14-18-6-4-12-28-18/h2-8,10,12-13,27H,9,11,14-15H2,1H3,(H,24,26)
• InChIKey: QNWAFURYNLHYNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-4-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]pyridine-2-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-4-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]pyridine-2-carboxamide
• 别名: N-(2-furylmethyl)-4-[3-hydroxy-3-(2-methylphenyl)-1-pyrrolidinyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.582567
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.468495
• LogD (pH = 7.4): 2.5274541
• Log P: 2.5282667
• 摩尔折射率: 107.3386 cm^3
• 极化性: 40.315956 Å^3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.38
• LOG S: -2.28
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 5