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

• ChemBase编号: 519523
• 分子式: C24H25N3O2S
• 平均质量: 419.5392
• 单一同位素质量: 419.16674806
• SMILES: c1(c2c(sc1)CCCC2)C(=O)NCC1Oc2c(cc(c3nc(cnc3C)C)cc2)C1
• Canonical SMILES: Cc1cnc(c(n1)c1ccc2c(c1)CC(O2)CNC(=O)c1csc2c1CCCC2)C
• InChI: InChI=1S/C24H25N3O2S/c1-14-11-25-15(2)23(27-14)16-7-8-21-17(9-16)10-18(29-21)12-26-24(28)20-13-30-22-6-4-3-5-19(20)22/h7-9,11,13,18H,3-6,10,12H2,1-2H3,(H,26,28)
• InChIKey: BJHCRGKTTVSSLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: N-{[5-(3,6-dimethyl-2-pyrazinyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0168405
• LogD (pH = 7.4): 4.016874
• Log P: 4.0168743
• 摩尔折射率: 117.7246 cm^3
• 极化性: 46.04137 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: 4.78
• LOG S: -7.58
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4