N-(2-aminoethyl)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide

• ChemBase编号: 545333
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: C1(C(C1)(C)C)(C(=O)NCCN)c1ccc(cc1)OC
• Canonical SMILES: NCCNC(=O)C1(CC1(C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C15H22N2O2/c1-14(2)10-15(14,13(18)17-9-8-16)11-4-6-12(19-3)7-5-11/h4-7H,8-10,16H2,1-3H3,(H,17,18)
• InChIKey: XHHBWYYOIYYCIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-aminoethyl)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide
• IUPAC传统名: N-(2-aminoethyl)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide
• 别名: N-(2-aminoethyl)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.600815
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6463904
• LogD (pH = 7.4): -0.4526914
• Log P: 1.2954134
• 摩尔折射率: 74.7945 cm^3
• 极化性: 29.579554 Å^3
• 极化表面积: 64.35 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: 2
• Log P: 1.31
• LOG S: -2.23
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 5