3-chloro-N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 316584
• 分子式: C20H18ClN3O2S
• 平均质量: 399.89382
• 单一同位素质量: 399.08082551
• SMILES: c1(c2c3OC(Cc3ccc2)CNC(=O)c2c(ccs2)Cl)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)c1cccc2c1OC(C2)CNC(=O)c1sccc1Cl
• InChI: InChI=1S/C20H18ClN3O2S/c1-11-8-12(2)24-19(23-11)15-5-3-4-13-9-14(26-17(13)15)10-22-20(25)18-16(21)6-7-27-18/h3-8,14H,9-10H2,1-2H3,(H,22,25)
• InChIKey: WQNLZRUZCBDYDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: 3-chloro-N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}thiophene-2-carboxamide
• 别名: 3-chloro-N-{[7-(4,6-dimethyl-2-pyrimidinyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9785335
• LogD (pH = 7.4): 3.9792933
• Log P: 3.9793043
• 摩尔折射率: 116.5182 cm^3
• 极化性: 40.826504 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: 3.51
• LOG S: -6.19
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4