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

• ChemBase编号: 649196
• 分子式: C19H16ClN3O2S
• 平均质量: 385.86724
• 单一同位素质量: 385.06517545
• SMILES: c1(sc(cc1)C)C(=O)NCC1Oc2c(cc(cc2Cl)c2nccnc2)C1
• Canonical SMILES: Cc1ccc(s1)C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cnccn1
• InChI: InChI=1S/C19H16ClN3O2S/c1-11-2-3-17(26-11)19(24)23-9-14-7-13-6-12(8-15(20)18(13)25-14)16-10-21-4-5-22-16/h2-6,8,10,14H,7,9H2,1H3,(H,23,24)
• InChIKey: WGFAINDPCGLTSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.540186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5517793
• LogD (pH = 7.4): 3.551785
• Log P: 3.551785
• 摩尔折射率: 100.7665 cm^3
• 极化性: 39.708694 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: 3.79
• LOG S: -6.49
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4