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

• ChemBase编号: 336921
• 分子式: C21H21N3O2S
• 平均质量: 379.47534
• 单一同位素质量: 379.13544793
• SMILES: c12c(c3nc(cnc3C)C)cccc2CC(O1)CNC(=O)c1c(ccs1)C
• Canonical SMILES: Cc1cnc(c(n1)c1cccc2c1OC(C2)CNC(=O)c1sccc1C)C
• InChI: InChI=1S/C21H21N3O2S/c1-12-7-8-27-20(12)21(25)23-11-16-9-15-5-4-6-17(19(15)26-16)18-14(3)22-10-13(2)24-18/h4-8,10,16H,9,11H2,1-3H3,(H,23,25)
• InChIKey: RVCCOPXZFJMRTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methylthiophene-2-carboxamide
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.763566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.078024
• LogD (pH = 7.4): 3.078041
• Log P: 3.0780413
• 摩尔折射率: 105.1296 cm^3
• 极化性: 41.33757 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: 3.38
• LOG S: -6.16
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4