N-benzyl-N-(cyclobutylmethyl)-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

• ChemBase编号: 590261
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: N1C(C(=O)N(Cc2ccccc2)CC2CCC2)CSC(C1=O)(C)C
• Canonical SMILES: O=C(N(Cc1ccccc1)CC1CCC1)C1CSC(C(=O)N1)(C)C
• InChI: InChI=1S/C19H26N2O2S/c1-19(2)18(23)20-16(13-24-19)17(22)21(12-15-9-6-10-15)11-14-7-4-3-5-8-14/h3-5,7-8,15-16H,6,9-13H2,1-2H3,(H,20,23)
• InChIKey: YQXSJYNVMAPEIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-(cyclobutylmethyl)-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• IUPAC传统名: N-benzyl-N-(cyclobutylmethyl)-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• 别名: N-benzyl-N-(cyclobutylmethyl)-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.6572099
• Log P: 2.6572504
• 摩尔折射率: 97.8853 cm^3
• 极化性: 38.291233 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.37975
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6572497

Provided by Chembridge

• Log P: 2.11
• LOG S: -3.53
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1