4-{1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]azetidin-3-yl}morpholine

• ChemBase编号: 754342
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1CC(N2CCOCC2)C1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)CN1CC(C1)N1CCOCC1
• InChI: InChI=1S/C18H24N2O2/c1-13-3-4-17-16(9-13)14(2)18(22-17)12-19-10-15(11-19)20-5-7-21-8-6-20/h3-4,9,15H,5-8,10-12H2,1-2H3
• InChIKey: FKASKJUHKSWWPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]azetidin-3-yl}morpholine
• IUPAC传统名: 4-{1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]azetidin-3-yl}morpholine
• 别名: 4-{1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]azetidin-3-yl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4072518
• LogD (pH = 7.4): 2.1436982
• Log P: 2.708996
• 摩尔折射率: 88.1965 cm^3
• 极化性: 35.269444 Å^3
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -1.72
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 3