4,4,4-trifluoro-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]butanamide

• ChemBase编号: 760871
• 分子式: C15H18F3NO3
• 平均质量: 317.3035296
• 单一同位素质量: 317.1238781
• SMILES: C(F)(F)(F)CCC(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CCC(F)(F)F
• InChI: InChI=1S/C15H18F3NO3/c1-21-12-3-2-11-6-10(9-22-13(11)7-12)8-19-14(20)4-5-15(16,17)18/h2-3,7,10H,4-6,8-9H2,1H3,(H,19,20)
• InChIKey: YDBDSJJOZDXKNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]butanamide
• IUPAC传统名: 4,4,4-trifluoro-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]butanamide
• 别名: 4,4,4-trifluoro-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]butanamide

理论计算性质

JChem

• Acid pKa: 12.8606415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1594422
• LogD (pH = 7.4): 2.159441
• Log P: 2.1594422
• 摩尔折射率: 74.309 cm^3
• 极化性: 28.096823 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: 2.27
• LOG S: -3.45
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6