2-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1-methylazepane

• ChemBase编号: 497464
• 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(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)C1CCCCCN1C
• InChI: InChI=1S/C19H28N2O2/c1-3-15-9-6-7-11-18(15)23-16-13-21(14-16)19(22)17-10-5-4-8-12-20(17)2/h6-7,9,11,16-17H,3-5,8,10,12-14H2,1-2H3
• InChIKey: FMDIIOLDLVCHCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1-methylazepane
• IUPAC传统名: 2-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1-methylazepane
• 别名: 2-{[3-(2-ethylphenoxy)-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): 0.6042769
• LogD (pH = 7.4): 2.3769147
• Log P: 3.305735
• 摩尔折射率: 92.0722 cm^3
• 极化性: 36.14711 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 3.24
• LOG S: -4.28
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4