4-(1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}azetidin-3-yl)morpholine

• ChemBase编号: 542048
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(CC(N2CCOCC2)C1)Cc1cc(c(cc1)OC)COCC
• Canonical SMILES: CCOCc1cc(ccc1OC)CN1CC(C1)N1CCOCC1
• InChI: InChI=1S/C18H28N2O3/c1-3-22-14-16-10-15(4-5-18(16)21-2)11-19-12-17(13-19)20-6-8-23-9-7-20/h4-5,10,17H,3,6-9,11-14H2,1-2H3
• InChIKey: KUQMPJZYQMGVHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}azetidin-3-yl)morpholine
• IUPAC传统名: 4-(1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}azetidin-3-yl)morpholine
• 别名: 4-{1-[3-(ethoxymethyl)-4-methoxybenzyl]azetidin-3-yl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.02023208
• LogD (pH = 7.4): 1.4670408
• Log P: 1.6779422
• 摩尔折射率: 92.1744 cm^3
• 极化性: 36.07225 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.38
• LOG S: -0.85
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7