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

• ChemBase编号: 600574
• 分子式: C20H17ClN2O2S
• 平均质量: 384.87918
• 单一同位素质量: 384.06992647
• SMILES: c1(C(=O)NCC2Oc3c(cc(c4ncccc4C)cc3)C2)c(ccs1)Cl
• Canonical SMILES: Cc1cccnc1c1ccc2c(c1)CC(O2)CNC(=O)c1sccc1Cl
• InChI: InChI=1S/C20H17ClN2O2S/c1-12-3-2-7-22-18(12)13-4-5-17-14(9-13)10-15(25-17)11-23-20(24)19-16(21)6-8-26-19/h2-9,15H,10-11H2,1H3,(H,23,24)
• InChIKey: VJDUZAHCWDCLKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.952156
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.522862
• LogD (pH = 7.4): 4.6353583
• Log P: 4.637018
• 摩尔折射率: 102.9083 cm^3
• 极化性: 40.595264 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 3.64
• LOG S: -6.82
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4