N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 375495
• 分子式: C23H25N3O4S
• 平均质量: 439.5273
• 单一同位素质量: 439.1565773
• SMILES: S(=O)(=O)(c1ccc(c2c3OC(Cc3ccc2)CNC(=O)CCn2nc(cc2)C)cc1)C
• Canonical SMILES: O=C(CCn1ccc(n1)C)NCC1Cc2c(O1)c(ccc2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C23H25N3O4S/c1-16-10-12-26(25-16)13-11-22(27)24-15-19-14-18-4-3-5-21(23(18)30-19)17-6-8-20(9-7-17)31(2,28)29/h3-10,12,19H,11,13-15H2,1-2H3,(H,24,27)
• InChIKey: CJVXDEPJALRZAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methylpyrazol-1-yl)propanamide
• 别名: 3-(3-methyl-1H-pyrazol-1-yl)-N-({7-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.088233
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8943697
• LogD (pH = 7.4): 1.895431
• Log P: 1.8954446
• 摩尔折射率: 129.7276 cm^3
• 极化性: 47.61826 Å^3
• 极化表面积: 90.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.35
• LOG S: -5.7
• 极化表面积: 90.29 Å^2
• 可自由旋转的化学键: 6