2-(2-methoxyethyl)-4-[(2-propoxynaphthalen-1-yl)methyl]morpholine

• ChemBase编号: 584380
• 分子式: C21H29NO3
• 平均质量: 343.45986
• 单一同位素质量: 343.21474379
• SMILES: c1(c2c(ccc1OCCC)cccc2)CN1CC(OCC1)CCOC
• Canonical SMILES: CCCOc1ccc2c(c1CN1CCOC(C1)CCOC)cccc2
• InChI: InChI=1S/C21H29NO3/c1-3-12-25-21-9-8-17-6-4-5-7-19(17)20(21)16-22-11-14-24-18(15-22)10-13-23-2/h4-9,18H,3,10-16H2,1-2H3
• InChIKey: SPPLENMBVGTPGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-4-[(2-propoxynaphthalen-1-yl)methyl]morpholine
• IUPAC传统名: 2-(2-methoxyethyl)-4-[(2-propoxynaphthalen-1-yl)methyl]morpholine
• 别名: 2-(2-methoxyethyl)-4-[(2-propoxy-1-naphthyl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7262156
• LogD (pH = 7.4): 3.2460213
• Log P: 3.4800293
• 摩尔折射率: 101.4403 cm^3
• 极化性: 40.97819 Å^3
• 极化表面积: 30.93 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: 4
• 质子供体: 0
• Log P: 3.51
• LOG S: -3.69
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 8