4-{1-[(6-methoxynaphthalen-2-yl)methyl]azetidin-3-yl}morpholine

• ChemBase编号: 315843
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: N1(CC(N2CCOCC2)C1)Cc1cc2c(cc(cc2)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)CN1CC(C1)N1CCOCC1
• InChI: InChI=1S/C19H24N2O2/c1-22-19-5-4-16-10-15(2-3-17(16)11-19)12-20-13-18(14-20)21-6-8-23-9-7-21/h2-5,10-11,18H,6-9,12-14H2,1H3
• InChIKey: VYFSGOWJAIFJGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(6-methoxynaphthalen-2-yl)methyl]azetidin-3-yl}morpholine
• IUPAC传统名: 4-{1-[(6-methoxynaphthalen-2-yl)methyl]azetidin-3-yl}morpholine
• 别名: 4-{1-[(6-methoxy-2-naphthyl)methyl]azetidin-3-yl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.20926143
• LogD (pH = 7.4): 1.9271265
• Log P: 2.4348342
• 摩尔折射率: 92.3089 cm^3
• 极化性: 37.40963 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -1.61
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 4