1-[2-methoxy-4-({[2-(naphthalen-1-yl)ethyl]amino}methyl)phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 397821
• 分子式: C27H36N2O3
• 平均质量: 436.58634
• 单一同位素质量: 436.27259302
• SMILES: N(CC(COc1c(cc(cc1)CNCCc1c2c(ccc1)cccc2)OC)O)(C(C)C)C
• Canonical SMILES: COc1cc(CNCCc2cccc3c2cccc3)ccc1OCC(CN(C(C)C)C)O
• InChI: InChI=1S/C27H36N2O3/c1-20(2)29(3)18-24(30)19-32-26-13-12-21(16-27(26)31-4)17-28-15-14-23-10-7-9-22-8-5-6-11-25(22)23/h5-13,16,20,24,28,30H,14-15,17-19H2,1-4H3
• InChIKey: UZMZWEJXKKBLNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-4-({[2-(naphthalen-1-yl)ethyl]amino}methyl)phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[isopropyl(methyl)amino]-3-[2-methoxy-4-({[2-(naphthalen-1-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-[isopropyl(methyl)amino]-3-[2-methoxy-4-({[2-(1-naphthyl)ethyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079125
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1305683
• LogD (pH = 7.4): 0.24477309
• Log P: 4.3805556
• 摩尔折射率: 131.1992 cm^3
• 极化性: 52.698307 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.55
• LOG S: -4.0
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 10