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

• ChemBase编号: 722790
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: o1c(ccc1C)CNCc1cc(c(OCC(CN(C(C)C)C)O)cc1)OC
• Canonical SMILES: COc1cc(CNCc2ccc(o2)C)ccc1OCC(CN(C(C)C)C)O
• InChI: InChI=1S/C21H32N2O4/c1-15(2)23(4)13-18(24)14-26-20-9-7-17(10-21(20)25-5)11-22-12-19-8-6-16(3)27-19/h6-10,15,18,22,24H,11-14H2,1-5H3
• InChIKey: ZDISCHVDDPEXOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079106
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1171892
• LogD (pH = 7.4): 0.02445722
• Log P: 2.3622258
• 摩尔折射率: 107.5346 cm^3
• 极化性: 41.986393 Å^3
• 极化表面积: 67.1 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: 2
• Log P: 2.11
• LOG S: -2.57
• 极化表面积: 67.1 Å^2
• 可自由旋转的化学键: 9