1-(5-methoxyfuran-2-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 484608
• 分子式: C22H21N3O5
• 平均质量: 407.41924
• 单一同位素质量: 407.14812079
• SMILES: N1(C(=O)c2oc(cc2)OC)C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCCC1C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C22H21N3O5/c1-28-20-11-10-19(30-20)22(27)25-13-5-8-17(25)21(26)24-16-7-2-3-9-18(16)29-15-6-4-12-23-14-15/h2-4,6-7,9-12,14,17H,5,8,13H2,1H3,(H,24,26)
• InChIKey: CXMVWGHACSHQAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methoxyfuran-2-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(5-methoxyfuran-2-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(5-methoxy-2-furoyl)-N-[2-(3-pyridinyloxy)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 11.786257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.029274
• LogD (pH = 7.4): 2.0751162
• Log P: 2.0757585
• 摩尔折射率: 108.7693 cm^3
• 极化性: 41.302765 Å^3
• 极化表面积: 93.9 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: 6
• 质子供体: 1
• Log P: 1.87
• LOG S: -4.69
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 5