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

• ChemBase编号: 778003
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)C(CC)CC)C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: CCC(C(=O)N1CCCC1C(=O)Nc1ccccc1Oc1cccnc1)CC
• InChI: InChI=1S/C22H27N3O3/c1-3-16(4-2)22(27)25-14-8-11-19(25)21(26)24-18-10-5-6-12-20(18)28-17-9-7-13-23-15-17/h5-7,9-10,12-13,15-16,19H,3-4,8,11,14H2,1-2H3,(H,24,26)
• InChIKey: LXCZJDLYKYTPBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.786919
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3158922
• LogD (pH = 7.4): 3.3617349
• Log P: 3.362377
• 摩尔折射率: 108.3948 cm^3
• 极化性: 41.69225 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.44
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5