2-(benzyloxy)-N-[1-(4-methylpentanoyl)azepan-3-yl]acetamide

• ChemBase编号: 434539
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)CCC(C)C)CC(NC(=O)COCc2ccccc2)CCCC1
• Canonical SMILES: CC(CCC(=O)N1CCCCC(C1)NC(=O)COCc1ccccc1)C
• InChI: InChI=1S/C21H32N2O3/c1-17(2)11-12-21(25)23-13-7-6-10-19(14-23)22-20(24)16-26-15-18-8-4-3-5-9-18/h3-5,8-9,17,19H,6-7,10-16H2,1-2H3,(H,22,24)
• InChIKey: UTBBNXNBRQTHDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-N-[1-(4-methylpentanoyl)azepan-3-yl]acetamide
• IUPAC传统名: 2-(benzyloxy)-N-[1-(4-methylpentanoyl)azepan-3-yl]acetamide
• 别名: 2-(benzyloxy)-N-[1-(4-methylpentanoyl)azepan-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.37704
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7761028
• LogD (pH = 7.4): 2.7761037
• Log P: 2.7761037
• 摩尔折射率: 102.9086 cm^3
• 极化性: 40.3267 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.71
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8