3,3,3-trifluoro-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide

• ChemBase编号: 538687
• 分子式: C14H16F3NO3
• 平均质量: 303.2769496
• 单一同位素质量: 303.10822804
• SMILES: C(CC(=O)NCC1Cc2c(OC1)c(OC)ccc2)(F)(F)F
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)CC(F)(F)F
• InChI: InChI=1S/C14H16F3NO3/c1-20-11-4-2-3-10-5-9(8-21-13(10)11)7-18-12(19)6-14(15,16)17/h2-4,9H,5-8H2,1H3,(H,18,19)
• InChIKey: WNPSNPYXZABASL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,3-trifluoro-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide
• IUPAC传统名: 3,3,3-trifluoro-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide
• 别名: 3,3,3-trifluoro-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 10.738267
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8891368
• LogD (pH = 7.4): 1.888949
• Log P: 1.8891392
• 摩尔折射率: 69.8572 cm^3
• 极化性: 26.291431 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.48
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5