N-methyl-3-{[(2S,5R)-5-(thiomorpholin-4-ylmethyl)oxolan-2-yl]methyl}benzamide

• ChemBase编号: 358870
• 分子式: C18H26N2O2S
• 平均质量: 334.47624
• 单一同位素质量: 334.17149908
• SMILES: C(=O)(c1cc(C[C@H]2O[C@@H](CN3CCSCC3)CC2)ccc1)NC
• Canonical SMILES: CNC(=O)c1cccc(c1)C[C@@H]1CC[C@@H](O1)CN1CCSCC1
• InChI: InChI=1S/C18H26N2O2S/c1-19-18(21)15-4-2-3-14(11-15)12-16-5-6-17(22-16)13-20-7-9-23-10-8-20/h2-4,11,16-17H,5-10,12-13H2,1H3,(H,19,21)/t16-,17+/m0/s1
• InChIKey: LJORQMCMZIWRRH-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{[(2S,5R)-5-(thiomorpholin-4-ylmethyl)oxolan-2-yl]methyl}benzamide
• IUPAC传统名: N-methyl-3-{[(2S,5R)-5-(thiomorpholin-4-ylmethyl)oxolan-2-yl]methyl}benzamide
• 别名: N-methyl-3-{[(2S*,5R*)-5-(thiomorpholin-4-ylmethyl)tetrahydrofuran-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.932938
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.51965624
• LogD (pH = 7.4): 1.2544787
• Log P: 2.117135
• 摩尔折射率: 96.6158 cm^3
• 极化性: 37.159595 Å^3
• 极化表面积: 41.57 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: 1.34
• LOG S: -2.78
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5