1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(3-methylphenoxy)azetidine

• ChemBase编号: 843244
• 分子式: C19H21NO3
• 平均质量: 311.37494
• 单一同位素质量: 311.15214354
• SMILES: N1(CC(C1)Oc1cc(ccc1)C)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H21NO3/c1-14-3-2-4-16(9-14)23-17-12-20(13-17)11-15-5-6-18-19(10-15)22-8-7-21-18/h2-6,9-10,17H,7-8,11-13H2,1H3
• InChIKey: KYGCJBLXDAQMII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(3-methylphenoxy)azetidine
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(3-methylphenoxy)azetidine
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(3-methylphenoxy)azetidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6480126
• LogD (pH = 7.4): 3.4433868
• Log P: 3.4734883
• 摩尔折射率: 88.8527 cm^3
• 极化性: 34.83228 Å^3
• 极化表面积: 30.93 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: 0
• Log P: 3.23
• LOG S: -3.22
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 4