2-methoxy-N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 432365
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: N(C(=O)COC)(Cc1cc(OC(COC)C)ccc1)Cc1ccncc1
• Canonical SMILES: COCC(=O)N(Cc1ccncc1)Cc1cccc(c1)OC(COC)C
• InChI: InChI=1S/C20H26N2O4/c1-16(14-24-2)26-19-6-4-5-18(11-19)13-22(20(23)15-25-3)12-17-7-9-21-10-8-17/h4-11,16H,12-15H2,1-3H3
• InChIKey: YTTXOTLFTFCCIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-methoxy-N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-methoxy-N-[3-(2-methoxy-1-methylethoxy)benzyl]-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.74895
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5765443
• LogD (pH = 7.4): 1.6845248
• Log P: 1.6861444
• 摩尔折射率: 99.7065 cm^3
• 极化性: 38.862213 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 1.14
• LOG S: -1.75
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 8