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

• ChemBase编号: 502691
• 分子式: C23H20ClN3O3S
• 平均质量: 453.9412
• 单一同位素质量: 453.0913902
• SMILES: c12c(cc(c3nc(ncc3)SC)cc2Cl)CC(O1)CNC(=O)C1Oc2c(C1)cccc2
• Canonical SMILES: CSc1nccc(n1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)C1Cc2c(O1)cccc2
• InChI: InChI=1S/C23H20ClN3O3S/c1-31-23-25-7-6-18(27-23)14-8-15-9-16(29-21(15)17(24)10-14)12-26-22(28)20-11-13-4-2-3-5-19(13)30-20/h2-8,10,16,20H,9,11-12H2,1H3,(H,26,28)
• InChIKey: NFVHRPMHBSKRTA-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)-2,3-dihydro-1-benzofuran-2-carboxamide
• IUPAC传统名: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2,3-dihydro-1-benzofuran-2-carboxamide
• 别名: N-({7-chloro-5-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2,3-dihydro-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.896156
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.726082
• LogD (pH = 7.4): 4.7264485
• Log P: 4.7264543
• 摩尔折射率: 120.8498 cm^3
• 极化性: 48.032726 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: 4.7
• LOG S: -7.01
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 4