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

• ChemBase编号: 772464
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: N1(Cc2cc3c(OCCO3)cc2)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H25NO3/c23-15-17-3-1-16(2-4-17)11-19-7-8-22(14-19)13-18-5-6-20-21(12-18)25-10-9-24-20/h1-6,12,19,23H,7-11,13-15H2
• InChIKey: SMLDFOQZTHYSQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.051079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21470743
• LogD (pH = 7.4): 1.3556852
• Log P: 3.0095682
• 摩尔折射率: 99.0826 cm^3
• 极化性: 38.454887 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -2.97
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5