N-[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 762056
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: C(=O)(c1c(OCC(=C)C)cccc1)N[C@@H]1[C@H](C(=O)N)CC=CC1
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)N[C@H]1CC=CC[C@H]1C(=O)N
• InChI: InChI=1S/C18H22N2O3/c1-12(2)11-23-16-10-6-4-8-14(16)18(22)20-15-9-5-3-7-13(15)17(19)21/h3-6,8,10,13,15H,1,7,9,11H2,2H3,(H2,19,21)(H,20,22)/t13-,15+/m1/s1
• InChIKey: MJXVCRHNGCZZAJ-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-[(1S*,6R*)-6-(aminocarbonyl)cyclohex-3-en-1-yl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.213845
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8735601
• LogD (pH = 7.4): 1.8735602
• Log P: 1.8735602
• 摩尔折射率: 89.9799 cm^3
• 极化性: 34.093002 Å^3
• 极化表面积: 81.42 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: 2
• Log P: 2.26
• LOG S: -3.42
• 极化表面积: 81.42 Å^2
• 可自由旋转的化学键: 6