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

• ChemBase编号: 399407
• 分子式: C20H22ClN3O3S
• 平均质量: 419.92498
• 单一同位素质量: 419.10704026
• SMILES: c12c(cc(c3nc(ncc3)SC)cc2Cl)CC(O1)CNC(=O)C1CCOCC1
• Canonical SMILES: CSc1nccc(n1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)C1CCOCC1
• InChI: InChI=1S/C20H22ClN3O3S/c1-28-20-22-5-2-17(24-20)13-8-14-9-15(27-18(14)16(21)10-13)11-23-19(25)12-3-6-26-7-4-12/h2,5,8,10,12,15H,3-4,6-7,9,11H2,1H3,(H,23,25)
• InChIKey: KTXDTUNUBPJNTN-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)oxane-4-carboxamide
• IUPAC传统名: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)oxane-4-carboxamide
• 别名: N-({7-chloro-5-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.357697
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.378339
• LogD (pH = 7.4): 3.3787072
• Log P: 3.378712
• 摩尔折射率: 110.5835 cm^3
• 极化性: 43.990456 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: 2.55
• LOG S: -5.65
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 4