1-(4-{[2-(morpholin-4-yl)quinolin-3-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 673763
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(cc2c(n1)cccc2)CN1CCN(C(=O)C)CCC1)N1CCOCC1
• Canonical SMILES: CC(=O)N1CCCN(CC1)Cc1cc2ccccc2nc1N1CCOCC1
• InChI: InChI=1S/C21H28N4O2/c1-17(26)24-8-4-7-23(9-10-24)16-19-15-18-5-2-3-6-20(18)22-21(19)25-11-13-27-14-12-25/h2-3,5-6,15H,4,7-14,16H2,1H3
• InChIKey: STWYGGXWFMWICZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(morpholin-4-yl)quinolin-3-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(morpholin-4-yl)quinolin-3-yl]methyl}-1,4-diazepan-1-yl)ethanone
• 别名: 3-[(4-acetyl-1,4-diazepan-1-yl)methyl]-2-morpholin-4-ylquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.41939098
• LogD (pH = 7.4): 1.2669635
• Log P: 1.6902719
• 摩尔折射率: 107.5253 cm^3
• 极化性: 42.146927 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.08
• LOG S: -3.13
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3