1-(2-methoxy-5-{[methyl(pyridin-3-ylmethyl)amino]methyl}phenoxy)-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol

• ChemBase编号: 319099
• 分子式: C24H36N4O3
• 平均质量: 428.56764
• 单一同位素质量: 428.27874103
• SMILES: N1(CC(COc2c(ccc(c2)CN(Cc2cnccc2)C)OC)O)CCN(CCC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCN(CC1)C)O)CN(Cc1cccnc1)C
• InChI: InChI=1S/C24H36N4O3/c1-26-10-5-11-28(13-12-26)18-22(29)19-31-24-14-20(7-8-23(24)30-3)16-27(2)17-21-6-4-9-25-15-21/h4,6-9,14-15,22,29H,5,10-13,16-19H2,1-3H3
• InChIKey: QJSPGGPULOFHEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-5-{[methyl(pyridin-3-ylmethyl)amino]methyl}phenoxy)-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
• IUPAC传统名: 1-(2-methoxy-5-{[methyl(pyridin-3-ylmethyl)amino]methyl}phenoxy)-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
• 别名: 1-(2-methoxy-5-{[methyl(3-pyridinylmethyl)amino]methyl}phenoxy)-3-(4-methyl-1,4-diazepan-1-yl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078856
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.2058015
• LogD (pH = 7.4): -0.8351141
• Log P: 1.4014896
• 摩尔折射率: 124.8799 cm^3
• 极化性: 48.784615 Å^3
• 极化表面积: 61.3 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.8
• LOG S: -0.44
• 极化表面积: 61.3 Å^2
• 可自由旋转的化学键: 9