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

• ChemBase编号: 517415
• 分子式: C23H22ClN3O3S
• 平均质量: 455.95708
• 单一同位素质量: 455.10704026
• SMILES: c12c(cc(c3nc(ncc3)SC)cc2Cl)CC(O1)CNC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1ccnc(n1)SC
• InChI: InChI=1S/C23H22ClN3O3S/c1-29-21(14-6-4-3-5-7-14)22(28)26-13-17-11-16-10-15(12-18(24)20(16)30-17)19-8-9-25-23(27-19)31-2/h3-10,12,17,21H,11,13H2,1-2H3,(H,26,28)
• InChIKey: TUVAARNNNPVTCT-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-methoxy-2-phenylacetamide
• IUPAC传统名: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-methoxy-2-phenylacetamide
• 别名: N-({7-chloro-5-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-methoxy-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.867707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.719641
• LogD (pH = 7.4): 4.720008
• Log P: 4.720014
• 摩尔折射率: 122.6441 cm^3
• 极化性: 48.771828 Å^3
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.76
• LOG S: -6.69
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5