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

• ChemBase编号: 557474
• 分子式: C19H20ClN3O3S
• 平均质量: 405.8984
• 单一同位素质量: 405.0913902
• SMILES: c12c(cc(c3nc(ncc3)SC)cc2Cl)CC(O1)CNC(=O)C1COCC1
• Canonical SMILES: CSc1nccc(n1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)C1COCC1
• InChI: InChI=1S/C19H20ClN3O3S/c1-27-19-21-4-2-16(23-19)12-6-13-7-14(26-17(13)15(20)8-12)9-22-18(24)11-3-5-25-10-11/h2,4,6,8,11,14H,3,5,7,9-10H2,1H3,(H,22,24)
• InChIKey: RTTQYFIPRFSAQI-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)oxolane-3-carboxamide
• IUPAC传统名: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)oxolane-3-carboxamide
• 别名: N-({7-chloro-5-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 14.24896
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0896778
• LogD (pH = 7.4): 3.090046
• Log P: 3.0900507
• 摩尔折射率: 105.8285 cm^3
• 极化性: 42.152637 Å^3
• 极化表面积: 73.34 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: 5
• 质子供体: 1
• Log P: 3.15
• LOG S: -5.33
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 4