1-(diethylamino)-3-(5-{[(2,3-dihydro-1H-inden-2-yl)amino]methyl}-2-methoxyphenoxy)propan-2-ol

• ChemBase编号: 789004
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: c1(OCC(CN(CC)CC)O)c(ccc(c1)CNC1Cc2c(C1)cccc2)OC
• Canonical SMILES: CCN(CC(COc1cc(CNC2Cc3c(C2)cccc3)ccc1OC)O)CC
• InChI: InChI=1S/C24H34N2O3/c1-4-26(5-2)16-22(27)17-29-24-12-18(10-11-23(24)28-3)15-25-21-13-19-8-6-7-9-20(19)14-21/h6-12,21-22,25,27H,4-5,13-17H2,1-3H3
• InChIKey: XIGUZUHLTWIMSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-(5-{[(2,3-dihydro-1H-inden-2-yl)amino]methyl}-2-methoxyphenoxy)propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-{5-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methoxyphenoxy}propan-2-ol
• 别名: 1-(diethylamino)-3-{5-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methoxyphenoxy}-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079096
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.06618
• LogD (pH = 7.4): -0.6026726
• Log P: 3.4309676
• 摩尔折射率: 118.0586 cm^3
• 极化性: 46.170654 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.48
• LOG S: -3.15
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 7