N-{[7-fluoro-5-(quinolin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,5-dimethylfuran-3-carboxamide

• ChemBase编号: 782648
• 分子式: C25H21FN2O3
• 平均质量: 416.4442432
• 单一同位素质量: 416.15362076
• SMILES: c1(c(oc(c1)C)C)C(=O)NCC1Oc2c(cc(c3cc4c(nc3)cccc4)cc2F)C1
• Canonical SMILES: Cc1oc(c(c1)C(=O)NCC1Cc2c(O1)c(F)cc(c2)c1cnc2c(c1)cccc2)C
• InChI: InChI=1S/C25H21FN2O3/c1-14-7-21(15(2)30-14)25(29)28-13-20-10-18-9-17(11-22(26)24(18)31-20)19-8-16-5-3-4-6-23(16)27-12-19/h3-9,11-12,20H,10,13H2,1-2H3,(H,28,29)
• InChIKey: CMZHHACIYDTWIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-fluoro-5-(quinolin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,5-dimethylfuran-3-carboxamide
• IUPAC传统名: N-{[7-fluoro-5-(quinolin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,5-dimethylfuran-3-carboxamide
• 别名: N-{[7-fluoro-5-(3-quinolinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,5-dimethyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.570365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.264019
• LogD (pH = 7.4): 4.2780356
• Log P: 4.2782173
• 摩尔折射率: 115.6518 cm^3
• 极化性: 45.83072 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.84
• LOG S: -7.64
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 4