4-({4-[3-(3-methylphenoxy)azetidine-1-carbonyl]furan-2-yl}methyl)morpholine

• ChemBase编号: 631559
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(C(=O)N2CC(C2)Oc2cc(ccc2)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C20H24N2O4/c1-15-3-2-4-17(9-15)26-19-12-22(13-19)20(23)16-10-18(25-14-16)11-21-5-7-24-8-6-21/h2-4,9-10,14,19H,5-8,11-13H2,1H3
• InChIKey: QYFQGMWDWAVMKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[3-(3-methylphenoxy)azetidine-1-carbonyl]furan-2-yl}methyl)morpholine
• IUPAC传统名: 4-({4-[3-(3-methylphenoxy)azetidine-1-carbonyl]furan-2-yl}methyl)morpholine
• 别名: 4-[(4-{[3-(3-methylphenoxy)-1-azetidinyl]carbonyl}-2-furyl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7702553
• LogD (pH = 7.4): 2.0939188
• Log P: 2.1000943
• 摩尔折射率: 98.2325 cm^3
• 极化性: 37.57193 Å^3
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.6
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 5