2-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1-methylazepane

• ChemBase编号: 385563
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)C2N(C)CCCCC2)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: CN1CCCCCC1C(=O)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C19H28N2O2/c1-14-8-7-9-15(2)18(14)23-16-12-21(13-16)19(22)17-10-5-4-6-11-20(17)3/h7-9,16-17H,4-6,10-13H2,1-3H3
• InChIKey: DPUASBAIQBFWPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1-methylazepane
• IUPAC传统名: 2-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1-methylazepane
• 别名: 2-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}-1-methylazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6731296
• LogD (pH = 7.4): 2.4457676
• Log P: 3.3745878
• 摩尔折射率: 92.5124 cm^3
• 极化性: 36.070965 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.21
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3