N-[2-(3-phenoxyphenyl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 850667
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C(=O)(C1CNCC1)NCCc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=C(C1CNCC1)NCCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C19H22N2O2/c22-19(16-10-11-20-14-16)21-12-9-15-5-4-8-18(13-15)23-17-6-2-1-3-7-17/h1-8,13,16,20H,9-12,14H2,(H,21,22)
• InChIKey: HNURYDSQPVZDFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-phenoxyphenyl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(3-phenoxyphenyl)ethyl]pyrrolidine-3-carboxamide
• 别名: N-[2-(3-phenoxyphenyl)ethyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.495138
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.7128046
• LogD (pH = 7.4): -0.3435515
• Log P: 2.521726
• 摩尔折射率: 90.6476 cm^3
• 极化性: 35.560673 Å^3
• 极化表面积: 50.36 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: 3
• 质子供体: 2
• Log P: 2.93
• LOG S: -3.97
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6