N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(dimethyl-1H-1,2,4-triazol-1-yl)-N-{[7-fluoro-2-(thiophen-2-yl)quinolin-3-yl]methyl}acetamide

• ChemBase编号: 835511
• 分子式: C28H24FN5O3S
• 平均质量: 529.5852632
• 单一同位素质量: 529.15838887
• SMILES: n1(nc(nc1C)C)CC(=O)N(Cc1c(nc2c(c1)ccc(c2)F)c1sccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CN(C(=O)Cn1nc(nc1C)C)Cc1ccc2c(c1)OCO2)c1cccs1
• InChI: InChI=1S/C28H24FN5O3S/c1-17-30-18(2)34(32-17)15-27(35)33(13-19-5-8-24-25(10-19)37-16-36-24)14-21-11-20-6-7-22(29)12-23(20)31-28(21)26-4-3-9-38-26/h3-12H,13-16H2,1-2H3
• InChIKey: CEEUVXLRLHJNNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(dimethyl-1H-1,2,4-triazol-1-yl)-N-{[7-fluoro-2-(thiophen-2-yl)quinolin-3-yl]methyl}acetamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(dimethyl-1,2,4-triazol-1-yl)-N-{[7-fluoro-2-(thiophen-2-yl)quinolin-3-yl]methyl}acetamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-N-{[7-fluoro-2-(2-thienyl)-3-quinolinyl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.7193465
• LogD (pH = 7.4): 4.7202535
• Log P: 4.7202654
• 摩尔折射率: 151.6847 cm^3
• 极化性: 55.87732 Å^3
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.8
• LOG S: -6.16
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 7