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

• ChemBase编号: 419159
• 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)NCC2(COC2)C)ccc1)NCCn1cncc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCn1cncc1)NCC1(C)COC1
• InChI: InChI=1S/C17H22N4O4S/c1-17(11-25-12-17)10-19-16(22)14-3-2-4-15(9-14)26(23,24)20-6-8-21-7-5-18-13-21/h2-5,7,9,13,20H,6,8,10-12H2,1H3,(H,19,22)
• InChIKey: XVLSLKSCHVUARI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.879612
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.52504975
• LogD (pH = 7.4): -0.061967324
• Log P: 0.0066612116
• 摩尔折射率: 97.2098 cm^3
• 极化性: 37.771103 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: 0.0
• LOG S: -3.27
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 7