1-[benzyl(methyl)amino]-3-(2-methoxy-5-{[(1-phenylcyclopropyl)amino]methyl}phenoxy)propan-2-ol

• ChemBase编号: 694308
• 分子式: C28H34N2O3
• 平均质量: 446.58116
• 单一同位素质量: 446.25694296
• SMILES: C1(CC1)(NCc1cc(OCC(CN(Cc2ccccc2)C)O)c(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CNC1(CC1)c1ccccc1
• InChI: InChI=1S/C28H34N2O3/c1-30(19-22-9-5-3-6-10-22)20-25(31)21-33-27-17-23(13-14-26(27)32-2)18-29-28(15-16-28)24-11-7-4-8-12-24/h3-14,17,25,29,31H,15-16,18-21H2,1-2H3
• InChIKey: SUDQJEZTBWPIQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[benzyl(methyl)amino]-3-(2-methoxy-5-{[(1-phenylcyclopropyl)amino]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-[benzyl(methyl)amino]-3-(2-methoxy-5-{[(1-phenylcyclopropyl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-[benzyl(methyl)amino]-3-(2-methoxy-5-{[(1-phenylcyclopropyl)amino]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078853
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3666741
• LogD (pH = 7.4): 1.999427
• Log P: 4.442841
• 摩尔折射率: 132.54 cm^3
• 极化性: 52.254642 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: 3.8
• LOG S: -4.03
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 11