4-(2-methyl-1,4-oxazepane-4-carbonyl)-2-(pyridin-4-yl)quinoline

• ChemBase编号: 843481
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(C(=O)N2CC(OCCC2)C)cc(nc2c1cccc2)c1ccncc1
• Canonical SMILES: CC1OCCCN(C1)C(=O)c1cc(nc2c1cccc2)c1ccncc1
• InChI: InChI=1S/C21H21N3O2/c1-15-14-24(11-4-12-26-15)21(25)18-13-20(16-7-9-22-10-8-16)23-19-6-3-2-5-17(18)19/h2-3,5-10,13,15H,4,11-12,14H2,1H3
• InChIKey: JBSUHYUADCZADS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1,4-oxazepane-4-carbonyl)-2-(pyridin-4-yl)quinoline
• IUPAC传统名: 4-(2-methyl-1,4-oxazepane-4-carbonyl)-2-(pyridin-4-yl)quinoline
• 别名: 4-[(2-methyl-1,4-oxazepan-4-yl)carbonyl]-2-(4-pyridinyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4837918
• LogD (pH = 7.4): 2.502091
• Log P: 2.5023305
• 摩尔折射率: 99.8171 cm^3
• 极化性: 40.891945 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.84
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 2