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

• ChemBase编号: 341716
• 分子式: C25H38N2O4
• 平均质量: 430.58022
• 单一同位素质量: 430.28315771
• SMILES: c1(oc(cc1)C)CN(Cc1cc(c(OCC(CN(C2CCCCC2)C)O)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OCC(CN(C1CCCCC1)C)O)CN(Cc1ccc(o1)C)C
• InChI: InChI=1S/C25H38N2O4/c1-19-10-12-23(31-19)17-26(2)15-20-11-13-24(25(14-20)29-4)30-18-22(28)16-27(3)21-8-6-5-7-9-21/h10-14,21-22,28H,5-9,15-18H2,1-4H3
• InChIKey: WBJVIXGNFBZJQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079428
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9307079
• LogD (pH = 7.4): 0.89587295
• Log P: 3.7711613
• 摩尔折射率: 124.6761 cm^3
• 极化性: 48.624596 Å^3
• 极化表面积: 58.31 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: 6
• 质子供体: 1
• Log P: 4.38
• LOG S: -3.06
• 极化表面积: 58.31 Å^2
• 可自由旋转的化学键: 10