2-[(cyclohex-1-en-1-ylmethyl)amino]-N-[(2-methoxyphenyl)methyl]acetamide

• ChemBase编号: 319406
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: c1(CNC(=O)CNCC2=CCCCC2)c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)CNCC1=CCCCC1
• InChI: InChI=1S/C17H24N2O2/c1-21-16-10-6-5-9-15(16)12-19-17(20)13-18-11-14-7-3-2-4-8-14/h5-7,9-10,18H,2-4,8,11-13H2,1H3,(H,19,20)
• InChIKey: IUPSYUWPZKSCEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclohex-1-en-1-ylmethyl)amino]-N-[(2-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-[(cyclohex-1-en-1-ylmethyl)amino]-N-[(2-methoxyphenyl)methyl]acetamide
• 别名: 2-[(cyclohex-1-en-1-ylmethyl)amino]-N-(2-methoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.482017
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6810983
• LogD (pH = 7.4): 1.018092
• Log P: 2.0552976
• 摩尔折射率: 85.0907 cm^3
• 极化性: 33.02623 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.9
• LOG S: -3.78
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 7