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

• ChemBase编号: 341006
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)c2cc(N3CCOCC3)ccc2)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)c1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C21H24N2O3/c1-16-4-2-7-19(12-16)26-20-14-23(15-20)21(24)17-5-3-6-18(13-17)22-8-10-25-11-9-22/h2-7,12-13,20H,8-11,14-15H2,1H3
• InChIKey: CHUPQIKRTATRCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2064924
• LogD (pH = 7.4): 3.2064948
• Log P: 3.2064948
• 摩尔折射率: 101.7275 cm^3
• 极化性: 38.459732 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: 3
• 质子供体: 0
• Log P: 1.42
• LOG S: -2.98
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4