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

• ChemBase编号: 480472
• 分子式: C26H28FN3O4S
• 平均质量: 497.5816232
• 单一同位素质量: 497.17845561
• SMILES: S1(=O)(=O)CC(N(CCC(=O)NCC2Oc3c(cc(c4cc5c(nc4)cccc5)cc3F)C2)C)CC1
• Canonical SMILES: O=C(CCN(C1CCS(=O)(=O)C1)C)NCC1Cc2c(O1)c(F)cc(c2)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C26H28FN3O4S/c1-30(21-7-9-35(32,33)16-21)8-6-25(31)29-15-22-12-19-11-18(13-23(27)26(19)34-22)20-10-17-4-2-3-5-24(17)28-14-20/h2-5,10-11,13-14,21-22H,6-9,12,15-16H2,1H3,(H,29,31)
• InChIKey: UOKGBXOUTBANPT-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-{[7-fluoro-5-(quinolin-3-yl)-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-{[7-fluoro-5-(quinolin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• 别名: N~3~-(1,1-dioxidotetrahydro-3-thienyl)-N~1~-{[7-fluoro-5-(3-quinolinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-N~3~-methyl-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 14.730228
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.20326401
• LogD (pH = 7.4): 1.6267259
• Log P: 1.7932698
• 摩尔折射率: 130.8479 cm^3
• 极化性: 53.91465 Å^3
• 极化表面积: 88.6 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: 6
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.73
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 7