2-(4-methanesulfonylphenyl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide

• ChemBase编号: 445419
• 分子式: C20H23NO5S
• 平均质量: 389.46532
• 单一同位素质量: 389.12969384
• SMILES: S(=O)(=O)(c1ccc(CC(=O)NCC2Cc3c(OC2)c(OC)ccc3)cc1)C
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C20H23NO5S/c1-25-18-5-3-4-16-10-15(13-26-20(16)18)12-21-19(22)11-14-6-8-17(9-7-14)27(2,23)24/h3-9,15H,10-13H2,1-2H3,(H,21,22)
• InChIKey: NJAVZWABZCXWMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methanesulfonylphenyl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide
• IUPAC传统名: 2-(4-methanesulfonylphenyl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-[4-(methylsulfonyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.869651
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4988246
• LogD (pH = 7.4): 1.4988246
• Log P: 1.4988246
• 摩尔折射率: 103.0233 cm^3
• 极化性: 40.639782 Å^3
• 极化表面积: 81.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.88
• 极化表面积: 81.7 Å^2
• 可自由旋转的化学键: 6