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

• ChemBase编号: 630057
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1)C(CC)CC
• Canonical SMILES: CCC(N1CCCC1C(=O)Nc1ccccc1Oc1cccnc1)CC
• InChI: InChI=1S/C21H27N3O2/c1-3-16(4-2)24-14-8-11-19(24)21(25)23-18-10-5-6-12-20(18)26-17-9-7-13-22-15-17/h5-7,9-10,12-13,15-16,19H,3-4,8,11,14H2,1-2H3,(H,23,25)
• InChIKey: KKBOGDFCDDVVCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.821251
• 摩尔折射率: 103.9356 cm^3
• 极化性: 40.172493 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.799667
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1133521
• LogD (pH = 7.4): 2.9326196

Provided by Chembridge

• Log P: 3.75
• LOG S: -3.35
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1