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

• ChemBase编号: 450335
• 分子式: C25H36N2O4
• 平均质量: 428.56434
• 单一同位素质量: 428.26750764
• SMILES: c1(c(cc(cc1)OC)OCC(CN1CCCC1)O)CN(CCOc1ccc(cc1)C)C
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCC1)O)CN(CCOc1ccc(cc1)C)C
• InChI: InChI=1S/C25H36N2O4/c1-20-6-9-23(10-7-20)30-15-14-26(2)17-21-8-11-24(29-3)16-25(21)31-19-22(28)18-27-12-4-5-13-27/h6-11,16,22,28H,4-5,12-15,17-19H2,1-3H3
• InChIKey: QNDSKVCCCAUVGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079117
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8967893
• LogD (pH = 7.4): 1.477611
• Log P: 3.550878
• 摩尔折射率: 124.6431 cm^3
• 极化性: 48.757698 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.44
• LOG S: -2.75
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 11