3-(2-methoxyphenoxy)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)azetidine-1-carboxamide

• ChemBase编号: 705858
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C(=O)(N1CC(C1)Oc1c(OC)cccc1)Nc1c2c(ccc1)CCCC2
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)Nc1cccc2c1CCCC2
• InChI: InChI=1S/C21H24N2O3/c1-25-19-11-4-5-12-20(19)26-16-13-23(14-16)21(24)22-18-10-6-8-15-7-2-3-9-17(15)18/h4-6,8,10-12,16H,2-3,7,9,13-14H2,1H3,(H,22,24)
• InChIKey: KPVVABSOPTVTQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenoxy)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)azetidine-1-carboxamide
• IUPAC传统名: 3-(2-methoxyphenoxy)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)azetidine-1-carboxamide
• 别名: 3-(2-methoxyphenoxy)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.484813
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1516376
• LogD (pH = 7.4): 4.151637
• Log P: 4.1516376
• 摩尔折射率: 101.5899 cm^3
• 极化性: 38.568787 Å^3
• 极化表面积: 50.8 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: 3
• 质子供体: 1
• Log P: 3.7
• LOG S: -4.93
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4