1-(3,4-dimethyl-5-sulfamoylbenzamido)cycloheptane-1-carboxamide

• ChemBase编号: 785834
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2(C(=O)N)CCCCCC2)cc(c1C)C)N
• Canonical SMILES: O=C(c1cc(C)c(c(c1)S(=O)(=O)N)C)NC1(CCCCCC1)C(=O)N
• InChI: InChI=1S/C17H25N3O4S/c1-11-9-13(10-14(12(11)2)25(19,23)24)15(21)20-17(16(18)22)7-5-3-4-6-8-17/h9-10H,3-8H2,1-2H3,(H2,18,22)(H,20,21)(H2,19,23,24)
• InChIKey: KLHLGNQRZKIVTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethyl-5-sulfamoylbenzamido)cycloheptane-1-carboxamide
• IUPAC传统名: 1-(3,4-dimethyl-5-sulfamoylbenzamido)cycloheptane-1-carboxamide
• 别名: 1-{[3-(aminosulfonyl)-4,5-dimethylbenzoyl]amino}cycloheptanecarboxamide

理论计算性质

JChem

• Acid pKa: 10.177477
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8234545
• LogD (pH = 7.4): 1.8228211
• Log P: 1.8234627
• 摩尔折射率: 95.8352 cm^3
• 极化性: 37.239567 Å^3
• 极化表面积: 132.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.35
• LOG S: -3.03
• 极化表面积: 132.35 Å^2
• 可自由旋转的化学键: 4