N-(furan-2-ylmethyl)-6,6-dimethyl-5-oxo-N-(2-phenylethyl)thiomorpholine-3-carboxamide

• ChemBase编号: 831587
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: N1C(C(=O)N(Cc2occc2)CCc2ccccc2)CSC(C1=O)(C)C
• Canonical SMILES: O=C(N(Cc1ccco1)CCc1ccccc1)C1CSC(C(=O)N1)(C)C
• InChI: InChI=1S/C20H24N2O3S/c1-20(2)19(24)21-17(14-26-20)18(23)22(13-16-9-6-12-25-16)11-10-15-7-4-3-5-8-15/h3-9,12,17H,10-11,13-14H2,1-2H3,(H,21,24)
• InChIKey: HUHYJAVYQARMKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-6,6-dimethyl-5-oxo-N-(2-phenylethyl)thiomorpholine-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-6,6-dimethyl-5-oxo-N-(2-phenylethyl)thiomorpholine-3-carboxamide
• 别名: N-(2-furylmethyl)-6,6-dimethyl-5-oxo-N-(2-phenylethyl)thiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.914841
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5054839
• LogD (pH = 7.4): 2.5053678
• Log P: 2.5054853
• 摩尔折射率: 103.1008 cm^3
• 极化性: 39.958656 Å^3
• 极化表面积: 62.55 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: 2.03
• LOG S: -3.65
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 6