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

• ChemBase编号: 397747
• 分子式: C23H36N4O4
• 平均质量: 432.55634
• 单一同位素质量: 432.27365565
• SMILES: c1(nnc(o1)C)CN(Cc1cc(c(OCC(CN(C2CCCCC2)C)O)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OCC(CN(C1CCCCC1)C)O)CN(Cc1nnc(o1)C)C
• InChI: InChI=1S/C23H36N4O4/c1-17-24-25-23(31-17)15-26(2)13-18-10-11-21(22(12-18)29-4)30-16-20(28)14-27(3)19-8-6-5-7-9-19/h10-12,19-20,28H,5-9,13-16H2,1-4H3
• InChIKey: PCDASUHQETUXRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079428
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.5718665
• LogD (pH = 7.4): -0.67593306
• Log P: 1.6890242
• 摩尔折射率: 121.8288 cm^3
• 极化性: 46.878117 Å^3
• 极化表面积: 84.09 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: 8
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.13
• 极化表面积: 84.09 Å^2
• 可自由旋转的化学键: 10