N-(1H-imidazol-2-ylmethyl)-4-{[(2S)-oxolan-2-ylmethyl]sulfamoyl}benzamide

• ChemBase编号: 854393
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: S(=O)(=O)(NC[C@H]1OCCC1)c1ccc(C(=O)NCc2ncc[nH]2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NC[C@@H]1CCCO1)NCc1[nH]ccn1
• InChI: InChI=1S/C16H20N4O4S/c21-16(19-11-15-17-7-8-18-15)12-3-5-14(6-4-12)25(22,23)20-10-13-2-1-9-24-13/h3-8,13,20H,1-2,9-11H2,(H,17,18)(H,19,21)/t13-/m0/s1
• InChIKey: BRSMMLRPQKQXDW-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-4-{[(2S)-oxolan-2-ylmethyl]sulfamoyl}benzamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-4-{[(2S)-oxolan-2-ylmethyl]sulfamoyl}benzamide
• 别名: N-(1H-imidazol-2-ylmethyl)-4-({[(2S)-tetrahydro-2-furanylmethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.887966
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.65828323
• LogD (pH = 7.4): -0.05124221
• Log P: -0.024972415
• 摩尔折射率: 92.2368 cm^3
• 极化性: 35.940968 Å^3
• 极化表面积: 113.18 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: 5
• 质子供体: 3
• Log P: -0.37
• LOG S: -2.85
• 极化表面积: 113.18 Å^2
• 可自由旋转的化学键: 6