N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-fluoro-2-methoxybenzamide

• ChemBase编号: 768044
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: N1(C(=O)CC(NC(=O)c2c(c(F)ccc2)OC)C1)CC1CCCCC1
• Canonical SMILES: COc1c(F)cccc1C(=O)NC1CC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C19H25FN2O3/c1-25-18-15(8-5-9-16(18)20)19(24)21-14-10-17(23)22(12-14)11-13-6-3-2-4-7-13/h5,8-9,13-14H,2-4,6-7,10-12H2,1H3,(H,21,24)
• InChIKey: CKWYXVMNFZPASY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-fluoro-2-methoxybenzamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-fluoro-2-methoxybenzamide
• 别名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-fluoro-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.657629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3905237
• LogD (pH = 7.4): 2.3905237
• Log P: 2.390524
• 摩尔折射率: 92.5585 cm^3
• 极化性: 35.398727 Å^3
• 极化表面积: 58.64 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: 2.74
• LOG S: -4.08
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5