2-methoxy-5-methyl-N-{[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 828210
• 分子式: C17H23F3N2O2
• 平均质量: 344.3719296
• 单一同位素质量: 344.17116265
• SMILES: c1(C(=O)NCC2CN(CCC(F)(F)F)CC2)c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1C(=O)NCC1CCN(C1)CCC(F)(F)F)C
• InChI: InChI=1S/C17H23F3N2O2/c1-12-3-4-15(24-2)14(9-12)16(23)21-10-13-5-7-22(11-13)8-6-17(18,19)20/h3-4,9,13H,5-8,10-11H2,1-2H3,(H,21,23)
• InChIKey: JRWPPNXKUHEGDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.212132
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3429538
• LogD (pH = 7.4): 1.4487385
• Log P: 2.38522
• 摩尔折射率: 87.0087 cm^3
• 极化性: 32.23619 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.06
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6