N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-{[(2R)-oxolan-2-ylmethyl]sulfamoyl}benzamide

• ChemBase编号: 410873
• 分子式: C16H20N4O5S
• 平均质量: 380.4188
• 单一同位素质量: 380.11544076
• SMILES: S(=O)(=O)(NC[C@@H]1OCCC1)c1cc(C(=O)NCc2nc(on2)C)ccc1
• Canonical SMILES: Cc1onc(n1)CNC(=O)c1cccc(c1)S(=O)(=O)NC[C@H]1CCCO1
• InChI: InChI=1S/C16H20N4O5S/c1-11-19-15(20-25-11)10-17-16(21)12-4-2-6-14(8-12)26(22,23)18-9-13-5-3-7-24-13/h2,4,6,8,13,18H,3,5,7,9-10H2,1H3,(H,17,21)/t13-/m1/s1
• InChIKey: JUKWTFIKZZZXPM-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-{[(2R)-oxolan-2-ylmethyl]sulfamoyl}benzamide
• IUPAC传统名: N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-{[(2R)-oxolan-2-ylmethyl]sulfamoyl}benzamide
• 别名: N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-({[(2R)-tetrahydrofuran-2-ylmethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.875471
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.433789
• LogD (pH = 7.4): 0.43248022
• Log P: 0.4338058
• 摩尔折射率: 94.5225 cm^3
• 极化性: 36.082428 Å^3
• 极化表面积: 123.42 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: 7
• 质子供体: 2
• Log P: -0.29
• LOG S: -3.04
• 极化表面积: 123.42 Å^2
• 可自由旋转的化学键: 6