3-[(1,1-dioxo-1λ6-thiolan-3-yl)(methyl)amino]-N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

• ChemBase编号: 479757
• 分子式: C24H28F2N2O4S
• 平均质量: 478.5519264
• 单一同位素质量: 478.17378483
• SMILES: S1(=O)(=O)CC(N(CCC(=O)NCC2Oc3c(c4cc(c(cc4)F)C)cc(cc3C2)F)C)CC1
• Canonical SMILES: O=C(CCN(C1CCS(=O)(=O)C1)C)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(c(c1)C)F
• InChI: InChI=1S/C24H28F2N2O4S/c1-15-9-16(3-4-22(15)26)21-12-18(25)10-17-11-20(32-24(17)21)13-27-23(29)5-7-28(2)19-6-8-33(30,31)14-19/h3-4,9-10,12,19-20H,5-8,11,13-14H2,1-2H3,(H,27,29)
• InChIKey: OIFKQYQGXLLKAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• IUPAC传统名: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• 别名: N~3~-(1,1-dioxidotetrahydro-3-thienyl)-N~1~-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-N~3~-methyl-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 14.579775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7159309
• LogD (pH = 7.4): 2.1253765
• Log P: 2.2917383
• 摩尔折射率: 122.1842 cm^3
• 极化性: 48.773273 Å^3
• 极化表面积: 75.71 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: 3.6
• LOG S: -5.07
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7