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

• ChemBase编号: 361668
• 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)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)C1CCCCCN1C
• InChI: InChI=1S/C19H28N2O2/c1-3-15-8-7-9-16(12-15)23-17-13-21(14-17)19(22)18-10-5-4-6-11-20(18)2/h7-9,12,17-18H,3-6,10-11,13-14H2,1-2H3
• InChIKey: JTXUUCKKFGDNIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-1-methylazepane
• IUPAC传统名: 2-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-1-methylazepane
• 别名: 2-{[3-(3-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: 36.146233 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