(2-ethoxy-5-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}phenyl)methanol

• ChemBase编号: 391306
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(c(ccc(c1)CN(Cc1ncccc1)CC1OCCC1)OCC)CO
• Canonical SMILES: CCOc1ccc(cc1CO)CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C21H28N2O3/c1-2-25-21-9-8-17(12-18(21)16-24)13-23(15-20-7-5-11-26-20)14-19-6-3-4-10-22-19/h3-4,6,8-10,12,20,24H,2,5,7,11,13-16H2,1H3
• InChIKey: LUBOSVYGLDDDQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-ethoxy-5-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}phenyl)methanol
• IUPAC传统名: (2-ethoxy-5-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}phenyl)methanol
• 别名: (2-ethoxy-5-{[(pyridin-2-ylmethyl)(tetrahydrofuran-2-ylmethyl)amino]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.673573
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.92202204
• LogD (pH = 7.4): 2.2293277
• Log P: 2.353291
• 摩尔折射率: 102.8166 cm^3
• 极化性: 40.213234 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -1.45
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 9