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

• ChemBase编号: 555321
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(C(=O)N2CC(C2)Oc2cc(ccc2)CC)cc(oc1)CN1CCOCC1
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C21H26N2O4/c1-2-16-4-3-5-18(10-16)27-20-13-23(14-20)21(24)17-11-19(26-15-17)12-22-6-8-25-9-7-22/h3-5,10-11,15,20H,2,6-9,12-14H2,1H3
• InChIKey: QZVUZHAQBMCREH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[3-(3-ethylphenoxy)azetidine-1-carbonyl]furan-2-yl}methyl)morpholine
• IUPAC传统名: 4-({4-[3-(3-ethylphenoxy)azetidine-1-carbonyl]furan-2-yl}methyl)morpholine
• 别名: 4-[(4-{[3-(3-ethylphenoxy)azetidin-1-yl]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): 2.214824
• LogD (pH = 7.4): 2.5384874
• Log P: 2.544663
• 摩尔折射率: 102.8335 cm^3
• 极化性: 39.408306 Å^3
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.16
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 6