3-(cyclohex-1-en-1-yl)-4-methoxy-N-methylbenzamide

• ChemBase编号: 678082
• 分子式: C15H19NO2
• 平均质量: 245.31686
• 单一同位素质量: 245.14157885
• SMILES: c1(cc(C(=O)NC)ccc1OC)C1=CCCCC1
• Canonical SMILES: CNC(=O)c1ccc(c(c1)C1=CCCCC1)OC
• InChI: InChI=1S/C15H19NO2/c1-16-15(17)12-8-9-14(18-2)13(10-12)11-6-4-3-5-7-11/h6,8-10H,3-5,7H2,1-2H3,(H,16,17)
• InChIKey: KXXUEHOBOLPGDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclohex-1-en-1-yl)-4-methoxy-N-methylbenzamide
• IUPAC传统名: 3-(cyclohex-1-en-1-yl)-4-methoxy-N-methylbenzamide
• 别名: 3-cyclohex-1-en-1-yl-4-methoxy-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.893636
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7380338
• LogD (pH = 7.4): 2.738034
• Log P: 2.738034
• 摩尔折射率: 73.5379 cm^3
• 极化性: 27.668875 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.24
• LOG S: -3.76
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 3