3-(2-methoxyphenoxy)-1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)azetidine

• ChemBase编号: 680829
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: N1(C(=O)C2Cc3c(OCC2)cccc3)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H23NO4/c1-24-19-8-4-5-9-20(19)26-17-13-22(14-17)21(23)16-10-11-25-18-7-3-2-6-15(18)12-16/h2-9,16-17H,10-14H2,1H3
• InChIKey: RFFLTKPQGVYEDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenoxy)-1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)azetidine
• IUPAC传统名: 3-(2-methoxyphenoxy)-1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)azetidine
• 别名: 3-(2-methoxyphenoxy)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)azetidine

理论计算性质

Provided by Chembridge

• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.52

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9823747
• LogD (pH = 7.4): 2.982375
• Log P: 2.982375
• 摩尔折射率: 97.6049 cm^3
• 极化性: 38.277485 Å^3
• 极化表面积: 48.0 Å^2