N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-oxo-2H-chromene-3-carboxamide

• ChemBase编号: 448805
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)NC1CC(=O)N(C1)CC1CCCCC1
• Canonical SMILES: O=C1CC(CN1CC1CCCCC1)NC(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C21H24N2O4/c24-19-11-16(13-23(19)12-14-6-2-1-3-7-14)22-20(25)17-10-15-8-4-5-9-18(15)27-21(17)26/h4-5,8-10,14,16H,1-3,6-7,11-13H2,(H,22,25)
• InChIKey: IPTOSFLJZSZCSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-oxo-2H-chromene-3-carboxamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-oxochromene-3-carboxamide
• 别名: N-[1-(cyclohexylmethyl)-5-oxo-3-pyrrolidinyl]-2-oxo-2H-chromene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.539206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.145267
• LogD (pH = 7.4): 2.1452668
• Log P: 2.145267
• 摩尔折射率: 100.1876 cm^3
• 极化性: 38.773266 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.0
• LOG S: -3.23
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4