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

• ChemBase编号: 512433
• 分子式: C17H19F3N2O2
• 平均质量: 340.3401696
• 单一同位素质量: 340.13986252
• SMILES: c1(oc2c(c1)cccc2)C(=O)NCC1CN(CCC(F)(F)F)CC1
• Canonical SMILES: O=C(c1cc2c(o1)cccc2)NCC1CCN(C1)CCC(F)(F)F
• InChI: InChI=1S/C17H19F3N2O2/c18-17(19,20)6-8-22-7-5-12(11-22)10-21-16(23)15-9-13-3-1-2-4-14(13)24-15/h1-4,9,12H,5-8,10-11H2,(H,21,23)
• InChIKey: ZCEXYVWMGFLEJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.492143
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.43315756
• LogD (pH = 7.4): 1.357789
• Log P: 2.2323909
• 摩尔折射率: 84.2229 cm^3
• 极化性: 32.278824 Å^3
• 极化表面积: 45.48 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: 3.33
• LOG S: -4.53
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5