3-{[2-(1H-imidazol-1-yl)ethyl]sulfamoyl}-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 752107
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2OCCC2)ccc1)NCCn1cncc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCn1cncc1)NCC1CCCO1
• InChI: InChI=1S/C17H22N4O4S/c22-17(19-12-15-4-2-10-25-15)14-3-1-5-16(11-14)26(23,24)20-7-9-21-8-6-18-13-21/h1,3,5-6,8,11,13,15,20H,2,4,7,9-10,12H2,(H,19,22)
• InChIKey: WLYRTGNRKTYKRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(1H-imidazol-1-yl)ethyl]sulfamoyl}-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 3-{[2-(imidazol-1-yl)ethyl]sulfamoyl}-N-(oxolan-2-ylmethyl)benzamide
• 别名: 3-({[2-(1H-imidazol-1-yl)ethyl]amino}sulfonyl)-N-(tetrahydrofuran-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.879484
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.32892594
• LogD (pH = 7.4): 0.13415605
• Log P: 0.20278496
• 摩尔折射率: 97.2829 cm^3
• 极化性: 37.771088 Å^3
• 极化表面积: 102.32 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: 5
• 质子供体: 2
• Log P: -0.1
• LOG S: -3.18
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 7