N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-[(1,1-dioxo-1λ6-thiolan-3-yl)(methyl)amino]propanamide

• ChemBase编号: 333394
• 分子式: C23H29FN4O4S
• 平均质量: 476.5641632
• 单一同位素质量: 476.18935465
• SMILES: S1(=O)(=O)CC(N(CCC(=O)NCC2Oc3c(c4nc(cnc4C)C)cc(cc3C2)F)C)CC1
• Canonical SMILES: O=C(CCN(C1CCS(=O)(=O)C1)C)NCC1Cc2c(O1)c(cc(c2)F)c1nc(C)cnc1C
• InChI: InChI=1S/C23H29FN4O4S/c1-14-11-25-15(2)22(27-14)20-10-17(24)8-16-9-19(32-23(16)20)12-26-21(29)4-6-28(3)18-5-7-33(30,31)13-18/h8,10-11,18-19H,4-7,9,12-13H2,1-3H3,(H,26,29)
• InChIKey: OJRISDRGVPLZLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.62641
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7269628
• LogD (pH = 7.4): -0.3175012
• Log P: -0.15113913
• 摩尔折射率: 121.4238 cm^3
• 极化性: 49.095036 Å^3
• 极化表面积: 101.49 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: 7
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.72
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 7