N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 407206
• 分子式: C19H16ClN3O2S2
• 平均质量: 417.93224
• 单一同位素质量: 417.03724645
• SMILES: c12c(cc(c3nc(ncc3)SC)cc2Cl)CC(O1)CNC(=O)c1sccc1
• Canonical SMILES: CSc1nccc(n1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1cccs1
• InChI: InChI=1S/C19H16ClN3O2S2/c1-26-19-21-5-4-15(23-19)11-7-12-8-13(25-17(12)14(20)9-11)10-22-18(24)16-3-2-6-27-16/h2-7,9,13H,8,10H2,1H3,(H,22,24)
• InChIKey: SDFDZIABQNKMEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)thiophene-2-carboxamide
• IUPAC传统名: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)thiophene-2-carboxamide
• 别名: N-({7-chloro-5-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.123967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.724389
• LogD (pH = 7.4): 4.724757
• Log P: 4.724762
• 摩尔折射率: 109.3932 cm^3
• 极化性: 42.8683 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.49
• LOG S: -7.4
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4