N-{[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 538926
• 分子式: C16H19F3N2O3
• 平均质量: 344.3288696
• 单一同位素质量: 344.13477714
• SMILES: C(CCN1CC(CNC(=O)c2cc3c(OCO3)cc2)CC1)(F)(F)F
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCC1CCN(C1)CCC(F)(F)F
• InChI: InChI=1S/C16H19F3N2O3/c17-16(18,19)4-6-21-5-3-11(9-21)8-20-15(22)12-1-2-13-14(7-12)24-10-23-13/h1-2,7,11H,3-6,8-10H2,(H,20,22)
• InChIKey: BEFPQWHBQALHGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]methyl}-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.616123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.97880715
• LogD (pH = 7.4): 0.812633
• Log P: 1.768596
• 摩尔折射率: 81.2712 cm^3
• 极化性: 30.536798 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.33
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5