1-{[2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-6-methoxyphenyl]methyl}pyrrolidine

• ChemBase编号: 551509
• 分子式: C20H22ClNO4
• 平均质量: 375.84598
• 单一同位素质量: 375.12373587
• SMILES: c1(c(cc(cc1OC)Oc1cc2c(OCCO2)cc1)Cl)CN1CCCC1
• Canonical SMILES: COc1cc(Oc2ccc3c(c2)OCCO3)cc(c1CN1CCCC1)Cl
• InChI: InChI=1S/C20H22ClNO4/c1-23-19-12-15(10-17(21)16(19)13-22-6-2-3-7-22)26-14-4-5-18-20(11-14)25-9-8-24-18/h4-5,10-12H,2-3,6-9,13H2,1H3
• InChIKey: HSDXKAJAGDLGBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-6-methoxyphenyl]methyl}pyrrolidine
• IUPAC传统名: 1-{[2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-6-methoxyphenyl]methyl}pyrrolidine
• 别名: 1-[2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-6-methoxybenzyl]pyrrolidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8739454
• LogD (pH = 7.4): 3.4732819
• Log P: 3.7802331
• 摩尔折射率: 100.6079 cm^3
• 极化性: 39.368286 Å^3
• 极化表面积: 40.16 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: 5
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.33
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 5