8-methoxy-N-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 393242
• 分子式: C15H18F3NO3
• 平均质量: 317.3035296
• 单一同位素质量: 317.1238781
• SMILES: C1(C(=O)NCCCC(F)(F)F)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCCC(F)(F)F
• InChI: InChI=1S/C15H18F3NO3/c1-21-12-5-2-4-10-8-11(9-22-13(10)12)14(20)19-7-3-6-15(16,17)18/h2,4-5,11H,3,6-9H2,1H3,(H,19,20)
• InChIKey: ISCQCGXXKUSESC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-(4,4,4-trifluorobutyl)-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.84316
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4518063
• LogD (pH = 7.4): 2.4518063
• Log P: 2.4518065
• 摩尔折射率: 74.3567 cm^3
• 极化性: 28.09814 Å^3
• 极化表面积: 47.56 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: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.21
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6