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

• ChemBase编号: 682862
• 分子式: C19H16ClN3O2S
• 平均质量: 385.86724
• 单一同位素质量: 385.06517545
• SMILES: c12c(cc(c3cscc3)cc2Cl)CC(O1)CNC(=O)c1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cscc1
• InChI: InChI=1S/C19H16ClN3O2S/c1-11-7-22-17(9-21-11)19(24)23-8-15-5-14-4-13(12-2-3-26-10-12)6-16(20)18(14)25-15/h2-4,6-7,9-10,15H,5,8H2,1H3,(H,23,24)
• InChIKey: PODYFWUUIXKWGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.83894
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9048536
• LogD (pH = 7.4): 2.9048548
• Log P: 2.904855
• 摩尔折射率: 100.5176 cm^3
• 极化性: 39.696804 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: 4.62
• LOG S: -6.82
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4