3-[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)sulfamoyl]-N-propylbenzamide

• ChemBase编号: 503926
• 分子式: C19H25N3O4S
• 平均质量: 391.4845
• 单一同位素质量: 391.1565773
• SMILES: S(=O)(=O)(N(Cc1noc2c1CCCC2)C)c1cc(C(=O)NCCC)ccc1
• Canonical SMILES: CCCNC(=O)c1cccc(c1)S(=O)(=O)N(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C19H25N3O4S/c1-3-11-20-19(23)14-7-6-8-15(12-14)27(24,25)22(2)13-17-16-9-4-5-10-18(16)26-21-17/h6-8,12H,3-5,9-11,13H2,1-2H3,(H,20,23)
• InChIKey: IZCMGUAGTVQSIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)sulfamoyl]-N-propylbenzamide
• IUPAC传统名: 3-[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)sulfamoyl]-N-propylbenzamide
• 别名: 3-{[methyl(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)amino]sulfonyl}-N-propylbenzamide

理论计算性质

JChem

• Acid pKa: 14.011702
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3671126
• LogD (pH = 7.4): 2.3671136
• Log P: 2.3671136
• 摩尔折射率: 104.3031 cm^3
• 极化性: 39.753075 Å^3
• 极化表面积: 92.51 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: 1
• Log P: 2.88
• LOG S: -4.51
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6