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

• ChemBase编号: 752407
• 分子式: C22H21N3O2S
• 平均质量: 391.48604
• 单一同位素质量: 391.13544793
• SMILES: c1(scc2c1CCCC2)C(=O)NCC1Oc2c(c3nccnc3)cccc2C1
• Canonical SMILES: O=C(c1scc2c1CCCC2)NCC1Cc2c(O1)c(ccc2)c1cnccn1
• InChI: InChI=1S/C22H21N3O2S/c26-22(21-17-6-2-1-4-15(17)13-28-21)25-11-16-10-14-5-3-7-18(20(14)27-16)19-12-23-8-9-24-19/h3,5,7-9,12-13,16H,1-2,4,6,10-11H2,(H,25,26)
• InChIKey: UUMRNSSVRTZSSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.862693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7541308
• LogD (pH = 7.4): 3.7541337
• Log P: 3.7541337
• 摩尔折射率: 108.3876 cm^3
• 极化性: 42.52072 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 4.09
• LOG S: -6.01
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4