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

• ChemBase编号: 572350
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: o1c(ccc1C)CNCc1cc(OCC(CN2CCCC2)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCC1)O)CNCc1ccc(o1)C
• InChI: InChI=1S/C21H30N2O4/c1-16-5-7-19(27-16)13-22-12-17-6-8-20(25-2)21(11-17)26-15-18(24)14-23-9-3-4-10-23/h5-8,11,18,22,24H,3-4,9-10,12-15H2,1-2H3
• InChIKey: WAXAMTJYRPBUII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078949
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2643595
• LogD (pH = 7.4): 0.08117998
• Log P: 1.9946402
• 摩尔折射率: 105.9082 cm^3
• 极化性: 41.25901 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: 1.92
• LOG S: -2.56
• 极化表面积: 67.1 Å^2
• 可自由旋转的化学键: 9