N,6,6-trimethyl-5-oxo-N-[(4-phenylphenyl)methyl]thiomorpholine-3-carboxamide

• ChemBase编号: 593017
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: N1C(C(=O)N(Cc2ccc(c3ccccc3)cc2)C)CSC(C1=O)(C)C
• Canonical SMILES: CN(C(=O)C1CSC(C(=O)N1)(C)C)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H24N2O2S/c1-21(2)20(25)22-18(14-26-21)19(24)23(3)13-15-9-11-17(12-10-15)16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3,(H,22,25)
• InChIKey: RSDGWRUGJUQGNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6,6-trimethyl-5-oxo-N-[(4-phenylphenyl)methyl]thiomorpholine-3-carboxamide
• IUPAC传统名: N,6,6-trimethyl-5-oxo-N-[(4-phenylphenyl)methyl]thiomorpholine-3-carboxamide
• 别名: N-(biphenyl-4-ylmethyl)-N,6,6-trimethyl-5-oxothiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.300777
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.079329
• LogD (pH = 7.4): 3.0792813
• Log P: 3.0793297
• 摩尔折射率: 106.4785 cm^3
• 极化性: 42.620167 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.94
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4