(4-{[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase编号: 388191
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: N1(C(=O)c2cc3c(OCCO3)cc2)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H23NO4/c23-14-16-3-1-15(2-4-16)11-17-7-8-22(13-17)21(24)18-5-6-19-20(12-18)26-10-9-25-19/h1-6,12,17,23H,7-11,13-14H2
• InChIKey: JRFNYNSFLDTDAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC传统名: (4-{[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: (4-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3661637
• LogD (pH = 7.4): 2.366164
• Log P: 2.366164
• 摩尔折射率: 99.4117 cm^3
• 极化性: 37.99733 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.04
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4