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

• ChemBase编号: 564024
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: S(=O)(=O)(NCc1nc([nH]n1)C)c1cc(C(=O)NCC2COCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1n[nH]c(n1)C)NCC1COCC1
• InChI: InChI=1S/C16H21N5O4S/c1-11-19-15(21-20-11)9-18-26(23,24)14-4-2-3-13(7-14)16(22)17-8-12-5-6-25-10-12/h2-4,7,12,18H,5-6,8-10H2,1H3,(H,17,22)(H,19,20,21)
• InChIKey: JMBOEEUXECZHKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.979254
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.07184767
• LogD (pH = 7.4): -0.08230989
• Log P: -0.07138677
• 摩尔折射率: 97.1069 cm^3
• 极化性: 36.850586 Å^3
• 极化表面积: 126.07 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: 6
• 质子供体: 3
• Log P: -0.54
• LOG S: -2.81
• 极化表面积: 126.07 Å^2
• 可自由旋转的化学键: 6