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

• ChemBase编号: 415186
• 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)NCC
• Canonical SMILES: CCNC(=O)c1cccc(c1)C[C@@H]1CC[C@@H](O1)CN1CCSCC1
• InChI: InChI=1S/C19H28N2O2S/c1-2-20-19(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,2,6-11,13-14H2,1H3,(H,20,22)/t17-,18+/m0/s1
• InChIKey: PWOHLKUJRUAZMF-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.020356
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.16283384
• LogD (pH = 7.4): 1.6113011
• Log P: 2.473943
• 摩尔折射率: 101.3644 cm^3
• 极化性: 39.001373 Å^3
• 极化表面积: 41.57 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: 1.87
• LOG S: -3.34
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6