2,2-dimethyl-3-(2-methylprop-1-en-1-yl)-N-(pyridin-2-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 181026
• 分子式: C16H22N2O
• 平均质量: 258.35868
• 单一同位素质量: 258.17321333
• SMILES: C1(C(C1C(=O)NCc1ncccc1)C=C(C)C)(C)C
• Canonical SMILES: CC(=CC1C(C1(C)C)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C16H22N2O/c1-11(2)9-13-14(16(13,3)4)15(19)18-10-12-7-5-6-8-17-12/h5-9,13-14H,10H2,1-4H3,(H,18,19)
• InChIKey: UCNBOTAETWBUIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)-N-(pyridin-2-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)-N-(pyridin-2-ylmethyl)cyclopropane-1-carboxamide

登记号

• PubChem SID: 164236936
• PubChem CID: 4587407

理论计算性质

• Acid pKa: 14.447295
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1881359
• LogD (pH = 7.4): 2.2058873
• Log P: 2.2061188
• 摩尔折射率: 76.8682 cm^3
• 极化性: 29.928547 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds