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

• ChemBase编号: 535080
• 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)C(=O)C(CC)C
• Canonical SMILES: CCC(C(=O)C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1ccnc(n1)SC)C
• InChI: InChI=1S/C20H22ClN3O3S/c1-4-11(2)17(25)19(26)23-10-14-8-13-7-12(9-15(21)18(13)27-14)16-5-6-22-20(24-16)28-3/h5-7,9,11,14H,4,8,10H2,1-3H3,(H,23,26)
• InChIKey: IXCALMQEKKMWMY-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)-3-methyl-2-oxopentanamide
• IUPAC传统名: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-3-methyl-2-oxopentanamide
• 别名: N-({7-chloro-5-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-3-methyl-2-oxopentanamide

理论计算性质

JChem

• Acid pKa: 11.442604
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.9346433
• LogD (pH = 7.4): 4.934977
• Log P: 4.9350166
• 摩尔折射率: 110.9812 cm^3
• 极化性: 44.09784 Å^3
• 极化表面积: 81.18 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: 4.71
• LOG S: -6.96
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 5