N-ethyl-2-(4-methyl-1,4-diazepan-1-yl)-N-(2-methylprop-2-en-1-yl)acetamide

• ChemBase编号: 700110
• 分子式: C14H27N3O
• 平均质量: 253.38368
• 单一同位素质量: 253.2154125
• SMILES: C(=O)(N(CC(=C)C)CC)CN1CCN(CCC1)C
• Canonical SMILES: CCN(C(=O)CN1CCCN(CC1)C)CC(=C)C
• InChI: InChI=1S/C14H27N3O/c1-5-17(11-13(2)3)14(18)12-16-8-6-7-15(4)9-10-16/h2,5-12H2,1,3-4H3
• InChIKey: IXTZHEJHLWSDLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(4-methyl-1,4-diazepan-1-yl)-N-(2-methylprop-2-en-1-yl)acetamide
• IUPAC传统名: N-ethyl-2-(4-methyl-1,4-diazepan-1-yl)-N-(2-methylprop-2-en-1-yl)acetamide
• 别名: N-ethyl-2-(4-methyl-1,4-diazepan-1-yl)-N-(2-methylprop-2-en-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4794605
• LogD (pH = 7.4): -0.73860466
• Log P: 0.54706067
• 摩尔折射率: 76.7971 cm^3
• 极化性: 29.811977 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.07
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5