N-{4-[(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)methyl]phenyl}acetamide

• ChemBase编号: 519813
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C(=O)(N1CCN(Cc2ccc(NC(=O)C)cc2)CCC1)C1CCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C19H27N3O2/c1-15(23)20-18-8-6-16(7-9-18)14-21-10-3-11-22(13-12-21)19(24)17-4-2-5-17/h6-9,17H,2-5,10-14H2,1H3,(H,20,23)
• InChIKey: QJBBFPQCHNEKCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)methyl]phenyl}acetamide
• IUPAC传统名: N-{4-[(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)methyl]phenyl}acetamide
• 别名: N-(4-{[4-(cyclobutylcarbonyl)-1,4-diazepan-1-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7146234
• LogD (pH = 7.4): 1.00314
• Log P: 1.5106915
• 摩尔折射率: 96.6506 cm^3
• 极化性: 36.737274 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.56
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4