N-{4-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl}cyclobutanecarboxamide

• ChemBase编号: 836207
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: C(=O)(N1CCN(Cc2ncccc2)CCC1)c1ccc(NC(=O)C2CCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)NC(=O)C1CCC1)N1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C23H28N4O2/c28-22(18-5-3-6-18)25-20-10-8-19(9-11-20)23(29)27-14-4-13-26(15-16-27)17-21-7-1-2-12-24-21/h1-2,7-12,18H,3-6,13-17H2,(H,25,28)
• InChIKey: SNEWBQXGCHRGGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl}cyclobutanecarboxamide
• IUPAC传统名: N-{4-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl}cyclobutanecarboxamide
• 别名: N-(4-{[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]carbonyl}phenyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.456707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1566728
• LogD (pH = 7.4): 2.1730435
• Log P: 2.2286654
• 摩尔折射率: 114.642 cm^3
• 极化性: 43.373856 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5