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

• ChemBase编号: 542673
• 分子式: C24H36N2O4
• 平均质量: 416.55364
• 单一同位素质量: 416.26750764
• SMILES: o1c(ccc1C)CNCc1cc(c(OCC(CN2CCCCCCC2)O)cc1)OC
• Canonical SMILES: COc1cc(CNCc2ccc(o2)C)ccc1OCC(CN1CCCCCCC1)O
• InChI: InChI=1S/C24H36N2O4/c1-19-8-10-22(30-19)16-25-15-20-9-11-23(24(14-20)28-2)29-18-21(27)17-26-12-6-4-3-5-7-13-26/h8-11,14,21,25,27H,3-7,12-13,15-18H2,1-2H3
• InChIKey: SUJQNQYZCKUNNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079112
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1852674
• LogD (pH = 7.4): 0.86695063
• Log P: 3.3283463
• 摩尔折射率: 119.7112 cm^3
• 极化性: 46.782642 Å^3
• 极化表面积: 67.1 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: 6
• 质子供体: 2
• Log P: 3.6
• LOG S: -3.38
• 极化表面积: 67.1 Å^2
• 可自由旋转的化学键: 9