5-acetyl-N-{[5-chloro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}thiophene-3-carboxamide

• ChemBase编号: 865551
• 分子式: C20H16ClN3O3S
• 平均质量: 413.87734
• 单一同位素质量: 413.06009007
• SMILES: c1(cc(sc1)C(=O)C)C(=O)NCC1Oc2c(c3nccnc3)cc(cc2C1)Cl
• Canonical SMILES: Clc1cc2CC(Oc2c(c1)c1cnccn1)CNC(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C20H16ClN3O3S/c1-11(25)18-6-13(10-28-18)20(26)24-8-15-5-12-4-14(21)7-16(19(12)27-15)17-9-22-2-3-23-17/h2-4,6-7,9-10,15H,5,8H2,1H3,(H,24,26)
• InChIKey: ZVPSFNYZNKZBHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-{[5-chloro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}thiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-{[5-chloro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}thiophene-3-carboxamide
• 别名: 5-acetyl-N-{[5-chloro-7-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.124611
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.463569
• LogD (pH = 7.4): 2.4635715
• Log P: 2.4635718
• 摩尔折射率: 106.113 cm^3
• 极化性: 41.69518 Å^3
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -5.58
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 5