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

• ChemBase编号: 535434
• 分子式: C28H34N2O3
• 平均质量: 446.58116
• 单一同位素质量: 446.25694296
• SMILES: c1(OCC(CN(Cc2ccccc2)C)O)c(ccc(c1)CNC1Cc2c(C1)cccc2)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CNC1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H34N2O3/c1-30(18-21-8-4-3-5-9-21)19-26(31)20-33-28-14-22(12-13-27(28)32-2)17-29-25-15-23-10-6-7-11-24(23)16-25/h3-14,25-26,29,31H,15-20H2,1-2H3
• InChIKey: ZBXQOQJSLRZVMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078866
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6648602
• LogD (pH = 7.4): 1.0827005
• Log P: 4.441825
• 摩尔折射率: 133.174 cm^3
• 极化性: 52.09768 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: 4.28
• LOG S: -4.21
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 10