N-{2-[ethyl(3-methylphenyl)amino]ethyl}-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 386719
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C1(C(=O)NCCN(c2cc(ccc2)C)CC)(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCCN(c1cccc(c1)C)CC
• InChI: InChI=1S/C18H28N2O2/c1-4-20(16-8-5-7-15(2)13-16)12-11-19-17(21)18(14-22-3)9-6-10-18/h5,7-8,13H,4,6,9-12,14H2,1-3H3,(H,19,21)
• InChIKey: SJOQCJRBUDRWSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[ethyl(3-methylphenyl)amino]ethyl}-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-{2-[ethyl(3-methylphenyl)amino]ethyl}-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-{2-[ethyl(3-methylphenyl)amino]ethyl}-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.02772
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9721103
• LogD (pH = 7.4): 3.1139712
• Log P: 3.1161163
• 摩尔折射率: 90.6971 cm^3
• 极化性: 34.661385 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.67
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8