N-[(2R)-oxolan-2-ylmethyl]-3-[(thiophen-3-ylmethyl)sulfamoyl]benzamide

• ChemBase编号: 697180
• 分子式: C17H20N2O4S2
• 平均质量: 380.4817
• 单一同位素质量: 380.08644913
• SMILES: S(=O)(=O)(c1cc(C(=O)NC[C@@H]2OCCC2)ccc1)NCc1cscc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1ccsc1)NC[C@H]1CCCO1
• InChI: InChI=1S/C17H20N2O4S2/c20-17(18-11-15-4-2-7-23-15)14-3-1-5-16(9-14)25(21,22)19-10-13-6-8-24-12-13/h1,3,5-6,8-9,12,15,19H,2,4,7,10-11H2,(H,18,20)/t15-/m1/s1
• InChIKey: BYZGJSVSZVTLQX-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-oxolan-2-ylmethyl]-3-[(thiophen-3-ylmethyl)sulfamoyl]benzamide
• IUPAC传统名: N-[(2R)-oxolan-2-ylmethyl]-3-[(thiophen-3-ylmethyl)sulfamoyl]benzamide
• 别名: N-[(2R)-tetrahydrofuran-2-ylmethyl]-3-{[(3-thienylmethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.869522
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8007566
• LogD (pH = 7.4): 1.7994704
• Log P: 1.8007731
• 摩尔折射率: 97.0608 cm^3
• 极化性: 37.761665 Å^3
• 极化表面积: 84.5 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: 4
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.24
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6