N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-2-(thiophene-2-sulfonamido)acetamide

• ChemBase编号: 720759
• 分子式: C16H20N2O4S3
• 平均质量: 400.536
• 单一同位素质量: 400.05852013
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)N(Cc1cscc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccsc1)CC1CCCO1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C16H20N2O4S3/c19-15(9-17-25(20,21)16-4-2-7-24-16)18(10-13-5-8-23-12-13)11-14-3-1-6-22-14/h2,4-5,7-8,12,14,17H,1,3,6,9-11H2
• InChIKey: PIYGEMGUTFTCFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-2-(thiophene-2-sulfonamido)acetamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-2-(thiophene-2-sulfonamido)acetamide
• 别名: N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)-2-[(2-thienylsulfonyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 8.771162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7910814
• LogD (pH = 7.4): 1.775295
• Log P: 1.7912875
• 摩尔折射率: 97.0516 cm^3
• 极化性: 38.566288 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.39
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7