2-(2H-1,3-benzodioxol-5-yl)-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 525918
• 分子式: C27H28N2O5
• 平均质量: 460.52162
• 单一同位素质量: 460.19982201
• SMILES: C(=O)(N(Cc1cc(OCC2COCC2)ccc1)Cc1ncccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N(Cc1ccccn1)Cc1cccc(c1)OCC1COCC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H28N2O5/c30-27(14-20-7-8-25-26(13-20)34-19-33-25)29(16-23-5-1-2-10-28-23)15-21-4-3-6-24(12-21)32-18-22-9-11-31-17-22/h1-8,10,12-13,22H,9,11,14-19H2
• InChIKey: DJBZHIIAUPIJAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-(1,3-benzodioxol-5-yl)-N-(2-pyridinylmethyl)-N-[3-(tetrahydro-3-furanylmethoxy)benzyl]acetamide

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0308144
• LogD (pH = 7.4): 3.048259
• Log P: 3.0484865
• 摩尔折射率: 126.3511 cm^3
• 极化性: 49.49868 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 9

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.91
• LOG S: -4.22
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 9