2-(2,3-dihydro-1H-inden-1-yl)-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide

• ChemBase编号: 652706
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: c1(c(cc2c(c1)OCCO2)OC)CNC(=O)CC1c2c(CC1)cccc2
• Canonical SMILES: COc1cc2OCCOc2cc1CNC(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C21H23NO4/c1-24-18-12-20-19(25-8-9-26-20)10-16(18)13-22-21(23)11-15-7-6-14-4-2-3-5-17(14)15/h2-5,10,12,15H,6-9,11,13H2,1H3,(H,22,23)
• InChIKey: KLMXFILRGBDDPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.177449
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.888945
• LogD (pH = 7.4): 2.888945
• Log P: 2.888945
• 摩尔折射率: 98.5063 cm^3
• 极化性: 38.194588 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 5