1-(benzenesulfonyl)-N-(cyclohex-1-en-1-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 666298
• 分子式: C17H21NO3S
• 平均质量: 319.41854
• 单一同位素质量: 319.12421454
• SMILES: C1(S(=O)(=O)c2ccccc2)(CC1)C(=O)NCC1=CCCCC1
• Canonical SMILES: O=C(C1(CC1)S(=O)(=O)c1ccccc1)NCC1=CCCCC1
• InChI: InChI=1S/C17H21NO3S/c19-16(18-13-14-7-3-1-4-8-14)17(11-12-17)22(20,21)15-9-5-2-6-10-15/h2,5-7,9-10H,1,3-4,8,11-13H2,(H,18,19)
• InChIKey: YRQROIWCHDKYBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(benzenesulfonyl)-N-(cyclohex-1-en-1-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(benzenesulfonyl)-N-(cyclohex-1-en-1-ylmethyl)cyclopropane-1-carboxamide
• 别名: N-(cyclohex-1-en-1-ylmethyl)-1-(phenylsulfonyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.638925
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.645208
• LogD (pH = 7.4): 2.645208
• Log P: 2.645208
• 摩尔折射率: 86.3851 cm^3
• 极化性: 34.23395 Å^3
• 极化表面积: 63.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.17
• 极化表面积: 63.24 Å^2
• 可自由旋转的化学键: 5