2-ethoxy-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 727994
• 分子式: C16H23NO3
• 平均质量: 277.35872
• 单一同位素质量: 277.1677936
• SMILES: N1(C(=O)COCC)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: CCOCC(=O)N1CCC(C1)Cc1ccc(cc1)CO
• InChI: InChI=1S/C16H23NO3/c1-2-20-12-16(19)17-8-7-15(10-17)9-13-3-5-14(11-18)6-4-13/h3-6,15,18H,2,7-12H2,1H3
• InChIKey: QUQUVEPQXKPFMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-ethoxy-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethanone
• 别名: (4-{[1-(ethoxyacetyl)-3-pyrrolidinyl]methyl}phenyl)methanol

理论计算性质

JChem

• 摩尔折射率: 78.9858 cm^3
• 极化性: 30.52782 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.010252
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1815434
• LogD (pH = 7.4): 1.1815434
• Log P: 1.1815434

Provided by Chembridge

• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.41