N-(cyclohex-1-en-1-ylmethyl)-1-methylazepane-2-carboxamide

• ChemBase编号: 855850
• 分子式: C15H26N2O
• 平均质量: 250.37974
• 单一同位素质量: 250.20451346
• SMILES: C(=O)(C1N(C)CCCCC1)NCC1=CCCCC1
• Canonical SMILES: CN1CCCCCC1C(=O)NCC1=CCCCC1
• InChI: InChI=1S/C15H26N2O/c1-17-11-7-3-6-10-14(17)15(18)16-12-13-8-4-2-5-9-13/h8,14H,2-7,9-12H2,1H3,(H,16,18)
• InChIKey: KJOFKCCKXWGXIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-1-methylazepane-2-carboxamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-1-methylazepane-2-carboxamide
• 别名: N-(1-cyclohexen-1-ylmethyl)-1-methyl-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.856199
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.30540657
• LogD (pH = 7.4): 1.4679505
• Log P: 2.378435
• 摩尔折射率: 75.7979 cm^3
• 极化性: 29.398012 Å^3
• 极化表面积: 32.34 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: 2.7
• LOG S: -3.33
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3