N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(thiophen-2-yl)butanamide

• ChemBase编号: 547496
• 分子式: C22H21ClN2O2S
• 平均质量: 412.93234
• 单一同位素质量: 412.1012266
• SMILES: c12c(cc(cc1c1ccncc1)Cl)CC(O2)CNC(=O)CCCc1sccc1
• Canonical SMILES: O=C(NCC1Cc2c(O1)c(cc(c2)Cl)c1ccncc1)CCCc1cccs1
• InChI: InChI=1S/C22H21ClN2O2S/c23-17-11-16-12-18(14-25-21(26)5-1-3-19-4-2-10-28-19)27-22(16)20(13-17)15-6-8-24-9-7-15/h2,4,6-11,13,18H,1,3,5,12,14H2,(H,25,26)
• InChIKey: WCGLVGLBXZMQKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(thiophen-2-yl)butanamide
• IUPAC传统名: N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(thiophen-2-yl)butanamide
• 别名: N-{[5-chloro-7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(2-thienyl)butanamide

理论计算性质

JChem

• Acid pKa: 14.767983
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.561937
• LogD (pH = 7.4): 4.6064434
• Log P: 4.607049
• 摩尔折射率: 111.6465 cm^3
• 极化性: 44.520924 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 4.58
• LOG S: -6.96
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7