N-[2-(azepan-1-yl)-2-phenylethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 473318
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: C1(C(=O)NCC(N2CCCCCC2)c2ccccc2)(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C21H32N2O2/c1-25-17-21(12-9-13-21)20(24)22-16-19(18-10-5-4-6-11-18)23-14-7-2-3-8-15-23/h4-6,10-11,19H,2-3,7-9,12-17H2,1H3,(H,22,24)
• InChIKey: BXCKTXYVFUAFTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)-2-phenylethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)-2-phenylethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-(2-azepan-1-yl-2-phenylethyl)-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.89945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.36490574
• LogD (pH = 7.4): 2.0499518
• Log P: 3.4339418
• 摩尔折射率: 101.4346 cm^3
• 极化性: 39.924313 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.08
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7