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

• ChemBase编号: 449112
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: c1(oc(cc1)C)CN(Cc1cc(OCC(CN2CCCC2)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCC1)O)CN(Cc1ccc(o1)C)C
• InChI: InChI=1S/C22H32N2O4/c1-17-6-8-20(28-17)15-23(2)13-18-7-9-21(26-3)22(12-18)27-16-19(25)14-24-10-4-5-11-24/h6-9,12,19,25H,4-5,10-11,13-16H2,1-3H3
• InChIKey: HRLSIIPMWRABKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078949
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9839454
• LogD (pH = 7.4): 0.40175918
• Log P: 2.3776882
• 摩尔折射率: 111.2029 cm^3
• 极化性: 43.099724 Å^3
• 极化表面积: 58.31 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: 1
• Log P: 3.6
• LOG S: -4.1
• 极化表面积: 58.31 Å^2
• 可自由旋转的化学键: 10