[2-ethoxy-5-({[2-(pyridin-3-yloxy)propyl]amino}methyl)phenyl]methyl acetate

• ChemBase编号: 761993
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: c1(c(ccc(c1)CNCC(Oc1cnccc1)C)OCC)COC(=O)C
• Canonical SMILES: CCOc1ccc(cc1COC(=O)C)CNCC(Oc1cccnc1)C
• InChI: InChI=1S/C20H26N2O4/c1-4-24-20-8-7-17(10-18(20)14-25-16(3)23)12-22-11-15(2)26-19-6-5-9-21-13-19/h5-10,13,15,22H,4,11-12,14H2,1-3H3
• InChIKey: MFAILNYKKIDWRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-ethoxy-5-({[2-(pyridin-3-yloxy)propyl]amino}methyl)phenyl]methyl acetate
• IUPAC传统名: [2-ethoxy-5-({[2-(pyridin-3-yloxy)propyl]amino}methyl)phenyl]methyl acetate
• 别名: 2-ethoxy-5-({[2-(pyridin-3-yloxy)propyl]amino}methyl)benzyl acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.92396146
• LogD (pH = 7.4): 0.45458892
• Log P: 2.2474592
• 摩尔折射率: 99.2993 cm^3
• 极化性: 39.23351 Å^3
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.41
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 11