4-(2-{3-[(3-phenoxyazetidin-1-yl)methyl]phenoxy}ethyl)morpholine

• ChemBase编号: 477837
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(CC(C1)Oc1ccccc1)Cc1cc(OCCN2CCOCC2)ccc1
• Canonical SMILES: O1CCN(CC1)CCOc1cccc(c1)CN1CC(C1)Oc1ccccc1
• InChI: InChI=1S/C22H28N2O3/c1-2-6-20(7-3-1)27-22-17-24(18-22)16-19-5-4-8-21(15-19)26-14-11-23-9-12-25-13-10-23/h1-8,15,22H,9-14,16-18H2
• InChIKey: HCSINBCRSNZKGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{3-[(3-phenoxyazetidin-1-yl)methyl]phenoxy}ethyl)morpholine
• IUPAC传统名: 4-(2-{3-[(3-phenoxyazetidin-1-yl)methyl]phenoxy}ethyl)morpholine
• 别名: 4-(2-{3-[(3-phenoxyazetidin-1-yl)methyl]phenoxy}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8727872
• LogD (pH = 7.4): 2.9625266
• Log P: 3.0894072
• 摩尔折射率: 106.4109 cm^3
• 极化性: 41.981815 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.9
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 8