{4-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]morpholin-2-yl}methanamine

• ChemBase编号: 760632
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: c1(c(cc2c(c1)CCC2)OCC)CN1CC(OCC1)CN
• Canonical SMILES: CCOc1cc2CCCc2cc1CN1CCOC(C1)CN
• InChI: InChI=1S/C17H26N2O2/c1-2-20-17-9-14-5-3-4-13(14)8-15(17)11-19-6-7-21-16(10-18)12-19/h8-9,16H,2-7,10-12,18H2,1H3
• InChIKey: ZAORPRRTNVSTDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]morpholin-2-yl}methanamine
• IUPAC传统名: {4-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]morpholin-2-yl}methanamine
• 别名: ({4-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]morpholin-2-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1666203
• LogD (pH = 7.4): 0.15328573
• Log P: 2.1657476
• 摩尔折射率: 85.3882 cm^3
• 极化性: 33.391582 Å^3
• 极化表面积: 47.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.07
• 极化表面积: 47.72 Å^2
• 可自由旋转的化学键: 5