N-[1-(cyclohex-1-en-1-yl)ethyl]-3-[(2-methoxyethyl)(methyl)sulfamoyl]benzamide

• ChemBase编号: 401957
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(C2=CCCCC2)C)ccc1)N(CCOC)C
• Canonical SMILES: COCCN(S(=O)(=O)c1cccc(c1)C(=O)NC(C1=CCCCC1)C)C
• InChI: InChI=1S/C19H28N2O4S/c1-15(16-8-5-4-6-9-16)20-19(22)17-10-7-11-18(14-17)26(23,24)21(2)12-13-25-3/h7-8,10-11,14-15H,4-6,9,12-13H2,1-3H3,(H,20,22)
• InChIKey: ODMKQYCYKKKOMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-3-[(2-methoxyethyl)(methyl)sulfamoyl]benzamide
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-3-[(2-methoxyethyl)(methyl)sulfamoyl]benzamide
• 别名: N-(1-cyclohex-1-en-1-ylethyl)-3-{[(2-methoxyethyl)(methyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.12266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.257202
• LogD (pH = 7.4): 2.2572021
• Log P: 2.2572021
• 摩尔折射率: 103.9647 cm^3
• 极化性: 40.270298 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.92
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7