1-(2-methylfuran-3-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 414296
• 分子式: C22H21N3O4
• 平均质量: 391.41984
• 单一同位素质量: 391.15320617
• SMILES: C(=O)(c1c(occ1)C)N1C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)c1ccoc1C)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C22H21N3O4/c1-15-17(10-13-28-15)22(27)25-12-5-8-19(25)21(26)24-18-7-2-3-9-20(18)29-16-6-4-11-23-14-16/h2-4,6-7,9-11,13-14,19H,5,8,12H2,1H3,(H,24,26)
• InChIKey: JNEKJLJVNWHFJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylfuran-3-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(2-methylfuran-3-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(2-methyl-3-furoyl)-N-[2-(3-pyridinyloxy)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 11.78629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3772144
• LogD (pH = 7.4): 2.4230566
• Log P: 2.423699
• 摩尔折射率: 108.325 cm^3
• 极化性: 40.519245 Å^3
• 极化表面积: 84.67 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: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -4.6
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5