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

• ChemBase编号: 421587
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: o1c(ccc1C)CNCc1c(OCC(CN(C)C)O)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)CNCc1ccc(o1)C)OCC(CN(C)C)O
• InChI: InChI=1S/C19H28N2O4/c1-14-5-6-18(25-14)11-20-10-15-9-17(23-4)7-8-19(15)24-13-16(22)12-21(2)3/h5-9,16,20,22H,10-13H2,1-4H3
• InChIKey: KFKFPXHNANDHGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.080248
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1701238
• LogD (pH = 7.4): 0.042902675
• Log P: 1.5888427
• 摩尔折射率: 98.3672 cm^3
• 极化性: 38.3026 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: 1.62
• LOG S: -1.69
• 极化表面积: 67.1 Å^2
• 可自由旋转的化学键: 8