N-[(3-phenoxyphenyl)methyl]-2-(pyrrolidin-3-yl)acetamide

• ChemBase编号: 345210
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C(=O)(NCc1cc(Oc2ccccc2)ccc1)CC1CNCC1
• Canonical SMILES: O=C(CC1CNCC1)NCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C19H22N2O2/c22-19(12-16-9-10-20-13-16)21-14-15-5-4-8-18(11-15)23-17-6-2-1-3-7-17/h1-8,11,16,20H,9-10,12-14H2,(H,21,22)
• InChIKey: USFNXGVFZRRAGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-phenoxyphenyl)methyl]-2-(pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-[(3-phenoxyphenyl)methyl]-2-(pyrrolidin-3-yl)acetamide
• 别名: N-(3-phenoxybenzyl)-2-pyrrolidin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.440451
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.8969939
• LogD (pH = 7.4): -0.80457693
• Log P: 2.3437126
• 摩尔折射率: 90.5447 cm^3
• 极化性: 35.558617 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: 2.77
• LOG S: -3.83
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6