3-(4-methylphenoxy)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)azetidine

• ChemBase编号: 616914
• 分子式: C19H21NO2S
• 平均质量: 327.44054
• 单一同位素质量: 327.12929992
• SMILES: c1(C(=O)N2CC(C2)Oc2ccc(cc2)C)scc2c1CCCC2
• Canonical SMILES: Cc1ccc(cc1)OC1CN(C1)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C19H21NO2S/c1-13-6-8-15(9-7-13)22-16-10-20(11-16)19(21)18-17-5-3-2-4-14(17)12-23-18/h6-9,12,16H,2-5,10-11H2,1H3
• InChIKey: OUCKFVGFXDFZBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylphenoxy)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)azetidine
• IUPAC传统名: 3-(4-methylphenoxy)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)azetidine
• 别名: 3-(4-methylphenoxy)-1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)azetidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.682087
• LogD (pH = 7.4): 4.682087
• Log P: 4.682087
• 摩尔折射率: 92.5965 cm^3
• 极化性: 35.13061 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.18
• LOG S: -5.16
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3