2-methoxy-N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 511369
• 分子式: C21H26N2O5
• 平均质量: 386.44154
• 单一同位素质量: 386.18417194
• SMILES: N(C(=O)COC)(Cc1cnccc1)Cc1cc(c(OC2CCOC2)cc1)OC
• Canonical SMILES: COCC(=O)N(Cc1cccnc1)Cc1ccc(c(c1)OC)OC1COCC1
• InChI: InChI=1S/C21H26N2O5/c1-25-15-21(24)23(13-17-4-3-8-22-11-17)12-16-5-6-19(20(10-16)26-2)28-18-7-9-27-14-18/h3-6,8,10-11,18H,7,9,12-15H2,1-2H3
• InChIKey: OCYPBCLHHOJTTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-methoxy-N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-methoxy-N-[3-methoxy-4-(tetrahydro-3-furanyloxy)benzyl]-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.748446
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.98783886
• LogD (pH = 7.4): 1.0590905
• Log P: 1.0600998
• 摩尔折射率: 104.3175 cm^3
• 极化性: 40.670345 Å^3
• 极化表面积: 70.12 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: 6
• 质子供体: 0
• Log P: 0.56
• LOG S: -1.1
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 7