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

• ChemBase编号: 795480
• 分子式: C21H21ClN4O3S
• 平均质量: 444.93444
• 单一同位素质量: 444.10228923
• SMILES: c1(noc(c1)C(C)C)C(=O)NCC1Oc2c(cc(c3nc(ncc3)SC)cc2Cl)C1
• Canonical SMILES: CSc1nccc(n1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C21H21ClN4O3S/c1-11(2)18-9-17(26-29-18)20(27)24-10-14-7-13-6-12(8-15(22)19(13)28-14)16-4-5-23-21(25-16)30-3/h4-6,8-9,11,14H,7,10H2,1-3H3,(H,24,27)
• InChIKey: MGWWMKOZXPTWKF-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)-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-5-isopropyl-1,2-oxazole-3-carboxamide
• 别名: N-({7-chloro-5-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-5-isopropyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.369462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.64896
• LogD (pH = 7.4): 4.649324
• Log P: 4.649333
• 摩尔折射率: 117.7186 cm^3
• 极化性: 45.650566 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.63
• LOG S: -7.74
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 4