1-[benzyl(methyl)amino]-3-(5-{[(dicyclopropylmethyl)amino]methyl}-2-methoxyphenoxy)propan-2-ol

• ChemBase编号: 703713
• 分子式: C26H36N2O3
• 平均质量: 424.57564
• 单一同位素质量: 424.27259302
• SMILES: C1(C(C2CC2)NCc2cc(OCC(CN(Cc3ccccc3)C)O)c(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CNC(C1CC1)C1CC1
• InChI: InChI=1S/C26H36N2O3/c1-28(16-19-6-4-3-5-7-19)17-23(29)18-31-25-14-20(8-13-24(25)30-2)15-27-26(21-9-10-21)22-11-12-22/h3-8,13-14,21-23,26-27,29H,9-12,15-18H2,1-2H3
• InChIKey: QRPWIRVIBQAOGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078888
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1879854
• LogD (pH = 7.4): 0.25466248
• Log P: 3.9499564
• 摩尔折射率: 124.3808 cm^3
• 极化性: 49.282246 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.02
• LOG S: -3.46
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 12