N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylpropanamide

• ChemBase编号: 413415
• 分子式: C20H23NO4S
• 平均质量: 373.46592
• 单一同位素质量: 373.13477922
• SMILES: S(=O)(=O)(c1ccc(c2cc3c(OC(C3)CNC(=O)C(C)C)cc2)cc1)C
• Canonical SMILES: O=C(C(C)C)NCC1Oc2c(C1)cc(cc2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C20H23NO4S/c1-13(2)20(22)21-12-17-11-16-10-15(6-9-19(16)25-17)14-4-7-18(8-5-14)26(3,23)24/h4-10,13,17H,11-12H2,1-3H3,(H,21,22)
• InChIKey: IRYQNVDFLFWBSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylpropanamide
• IUPAC传统名: N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylpropanamide
• 别名: 2-methyl-N-({5-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.420942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6681488
• LogD (pH = 7.4): 2.668149
• Log P: 2.668149
• 摩尔折射率: 101.2358 cm^3
• 极化性: 41.290188 Å^3
• 极化表面积: 72.47 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: 2.34
• LOG S: -4.37
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 3