N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 348634
• 分子式: C23H22N2O2S
• 平均质量: 390.49798
• 单一同位素质量: 390.14019895
• SMILES: c1(c2c(sc1)CCCC2)C(=O)NCC1Oc2c(c3ccncc3)cccc2C1
• Canonical SMILES: O=C(c1csc2c1CCCC2)NCC1Cc2c(O1)c(ccc2)c1ccncc1
• InChI: InChI=1S/C23H22N2O2S/c26-23(20-14-28-21-7-2-1-5-19(20)21)25-13-17-12-16-4-3-6-18(22(16)27-17)15-8-10-24-11-9-15/h3-4,6,8-11,14,17H,1-2,5,7,12-13H2,(H,25,26)
• InChIKey: AIGURZIJMUKKHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: N-{[7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.258091
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5335293
• LogD (pH = 7.4): 4.5852447
• Log P: 4.585956
• 摩尔折射率: 111.0705 cm^3
• 极化性: 43.40889 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.81
• LOG S: -6.9
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4