N-{[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 601287
• 分子式: C21H20F2N4O2
• 平均质量: 398.4059064
• 单一同位素质量: 398.15543234
• SMILES: c12c(cc(c3cc(c(cc3)C)F)cc2F)CC(O1)CNC(=O)CCn1ncnc1
• Canonical SMILES: O=C(CCn1cncn1)NCC1Cc2c(O1)c(F)cc(c2)c1ccc(c(c1)F)C
• InChI: InChI=1S/C21H20F2N4O2/c1-13-2-3-14(8-18(13)22)15-6-16-7-17(29-21(16)19(23)9-15)10-25-20(28)4-5-27-12-24-11-26-27/h2-3,6,8-9,11-12,17H,4-5,7,10H2,1H3,(H,25,28)
• InChIKey: SUUXPOJQJOKIOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-{[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-{[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.249206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0358286
• LogD (pH = 7.4): 3.0360684
• Log P: 3.0360715
• 摩尔折射率: 115.7806 cm^3
• 极化性: 40.105606 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.06
• LOG S: -5.77
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6