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

• ChemBase编号: 629351
• 分子式: C25H38N4O3
• 平均质量: 442.59422
• 单一同位素质量: 442.2943911
• SMILES: N1(CC(COc2c(ccc(c2)CN(Cc2ccncc2)CC)OC)O)CCN(CCC1)C
• Canonical SMILES: CCN(Cc1ccncc1)Cc1ccc(c(c1)OCC(CN1CCCN(CC1)C)O)OC
• InChI: InChI=1S/C25H38N4O3/c1-4-28(17-21-8-10-26-11-9-21)18-22-6-7-24(31-3)25(16-22)32-20-23(30)19-29-13-5-12-27(2)14-15-29/h6-11,16,23,30H,4-5,12-15,17-20H2,1-3H3
• InChIKey: PCBXPYROGDMXCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-2-methoxyphenoxy)-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
• IUPAC传统名: 1-(5-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-2-methoxyphenoxy)-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
• 别名: 1-(5-{[ethyl(4-pyridinylmethyl)amino]methyl}-2-methoxyphenoxy)-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): -4.208806
• LogD (pH = 7.4): -0.789282
• Log P: 1.7582976
• 摩尔折射率: 129.6285 cm^3
• 极化性: 50.627674 Å^3
• 极化表面积: 61.3 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: 7
• 质子供体: 1
• Log P: 1.33
• LOG S: -0.89
• 极化表面积: 61.3 Å^2
• 可自由旋转的化学键: 9