N-[2-(cyclohex-1-en-1-yl)ethyl]-N-[(4-methylphenyl)methyl]-1,1-dioxo-1λ6-thiolane-3-carboxamide

• ChemBase编号: 455421
• 分子式: C21H29NO3S
• 平均质量: 375.52486
• 单一同位素质量: 375.18681479
• SMILES: S1(=O)(=O)CC(C(=O)N(Cc2ccc(cc2)C)CCC2=CCCCC2)CC1
• Canonical SMILES: Cc1ccc(cc1)CN(C(=O)C1CCS(=O)(=O)C1)CCC1=CCCCC1
• InChI: InChI=1S/C21H29NO3S/c1-17-7-9-19(10-8-17)15-22(13-11-18-5-3-2-4-6-18)21(23)20-12-14-26(24,25)16-20/h5,7-10,20H,2-4,6,11-16H2,1H3
• InChIKey: BHDLOZTXGWCBOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-[(4-methylphenyl)methyl]-1,1-dioxo-1λ^6-thiolane-3-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-[(4-methylphenyl)methyl]-1,1-dioxo-1λ^6-thiolane-3-carboxamide
• 别名: N-(2-cyclohex-1-en-1-ylethyl)-N-(4-methylbenzyl)tetrahydrothiophene-3-carboxamide 1,1-dioxide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7414787
• LogD (pH = 7.4): 2.741479
• Log P: 2.741479
• 摩尔折射率: 106.5363 cm^3
• 极化性: 41.553154 Å^3
• 极化表面积: 54.45 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: 3
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.77
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 6