N-{2-[(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)methyl]quinolin-6-yl}acetamide

• ChemBase编号: 782272
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(N1CCN(Cc2nc3c(cc(NC(=O)C)cc3)cc2)CCC1)C1CCC1
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)ccc(n2)CN1CCCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C22H28N4O2/c1-16(27)23-19-8-9-21-18(14-19)6-7-20(24-21)15-25-10-3-11-26(13-12-25)22(28)17-4-2-5-17/h6-9,14,17H,2-5,10-13,15H2,1H3,(H,23,27)
• InChIKey: SDOJXPHZAXTNAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)methyl]quinolin-6-yl}acetamide
• IUPAC传统名: N-{2-[(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)methyl]quinolin-6-yl}acetamide
• 别名: N-(2-{[4-(cyclobutylcarbonyl)-1,4-diazepan-1-yl]methyl}quinolin-6-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.312737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3564493
• LogD (pH = 7.4): 1.6355107
• Log P: 1.7498181
• 摩尔折射率: 110.0497 cm^3
• 极化性: 43.358192 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.37
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4