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

• ChemBase编号: 413917
• 分子式: C19H28N2O2S
• 平均质量: 348.50282
• 单一同位素质量: 348.18714915
• SMILES: C(=O)(c1cc(C[C@H]2O[C@@H](CN3CCSCC3)CC2)ccc1)N(C)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)C[C@@H]1CC[C@@H](O1)CN1CCSCC1)C
• InChI: InChI=1S/C19H28N2O2S/c1-20(2)19(22)16-5-3-4-15(12-16)13-17-6-7-18(23-17)14-21-8-10-24-11-9-21/h3-5,12,17-18H,6-11,13-14H2,1-2H3/t17-,18+/m0/s1
• InChIKey: DLDOSZTYCTYPSU-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2958687
• LogD (pH = 7.4): 1.478266
• Log P: 2.340811
• 摩尔折射率: 101.5125 cm^3
• 极化性: 39.0012 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 0.92
• LOG S: -2.53
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5