2-(cyclohex-1-en-1-yl)-N-{[2-(diethylamino)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 841457
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: c1(c(CNC(=O)CC2=CCCCC2)cccn1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)CC1=CCCCC1)CC
• InChI: InChI=1S/C18H27N3O/c1-3-21(4-2)18-16(11-8-12-19-18)14-20-17(22)13-15-9-6-5-7-10-15/h8-9,11-12H,3-7,10,13-14H2,1-2H3,(H,20,22)
• InChIKey: IYVQXYXXKYOHNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-N-{[2-(diethylamino)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-N-{[2-(diethylamino)pyridin-3-yl]methyl}acetamide
• 别名: 2-(1-cyclohexen-1-yl)-N-{[2-(diethylamino)-3-pyridinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.686248
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3109732
• LogD (pH = 7.4): 2.988111
• Log P: 3.01283
• 摩尔折射率: 92.6849 cm^3
• 极化性: 34.747437 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.2
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4