4-{1-[3-(3-methylphenoxy)azetidine-1-carbonyl]cyclohexyl}morpholine

• ChemBase编号: 510784
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)C2(N3CCOCC3)CCCCC2)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)C1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C21H30N2O3/c1-17-6-5-7-18(14-17)26-19-15-22(16-19)20(24)21(8-3-2-4-9-21)23-10-12-25-13-11-23/h5-7,14,19H,2-4,8-13,15-16H2,1H3
• InChIKey: VAEVBDJQSPYDHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[3-(3-methylphenoxy)azetidine-1-carbonyl]cyclohexyl}morpholine
• IUPAC传统名: 4-{1-[3-(3-methylphenoxy)azetidine-1-carbonyl]cyclohexyl}morpholine
• 别名: 4-(1-{[3-(3-methylphenoxy)-1-azetidinyl]carbonyl}cyclohexyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.802753
• LogD (pH = 7.4): 3.0566604
• Log P: 3.1631927
• 摩尔折射率: 101.1114 cm^3
• 极化性: 39.792282 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.32
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4