N-(cyclohex-1-en-1-ylmethyl)-2-(1,1-dioxo-1λ6-thiomorpholin-4-yl)benzamide

• ChemBase编号: 821530
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: S1(=O)(=O)CCN(c2c(C(=O)NCC3=CCCCC3)cccc2)CC1
• Canonical SMILES: O=C(c1ccccc1N1CCS(=O)(=O)CC1)NCC1=CCCCC1
• InChI: InChI=1S/C18H24N2O3S/c21-18(19-14-15-6-2-1-3-7-15)16-8-4-5-9-17(16)20-10-12-24(22,23)13-11-20/h4-6,8-9H,1-3,7,10-14H2,(H,19,21)
• InChIKey: GKLOWASGCQFFNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-2-(1,1-dioxo-1λ^6-thiomorpholin-4-yl)benzamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-2-(1,1-dioxo-1λ^6-thiomorpholin-4-yl)benzamide
• 别名: N-(cyclohex-1-en-1-ylmethyl)-2-(1,1-dioxidothiomorpholin-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.319708
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6026195
• LogD (pH = 7.4): 1.6026204
• Log P: 1.6026204
• 摩尔折射率: 96.5815 cm^3
• 极化性: 37.042747 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.66
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4