8-chloro-2-(furan-2-yl)-4-(2-methyl-1,4-oxazepane-4-carbonyl)quinoline

• ChemBase编号: 458412
• 分子式: C20H19ClN2O3
• 平均质量: 370.82946
• 单一同位素质量: 370.10842016
• SMILES: c1(C(=O)N2CC(OCCC2)C)c2c(nc(c1)c1occc1)c(Cl)ccc2
• Canonical SMILES: CC1OCCCN(C1)C(=O)c1cc(nc2c1cccc2Cl)c1ccco1
• InChI: InChI=1S/C20H19ClN2O3/c1-13-12-23(8-4-10-25-13)20(24)15-11-17(18-7-3-9-26-18)22-19-14(15)5-2-6-16(19)21/h2-3,5-7,9,11,13H,4,8,10,12H2,1H3
• InChIKey: WYALSPXWNXHUTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-(furan-2-yl)-4-(2-methyl-1,4-oxazepane-4-carbonyl)quinoline
• IUPAC传统名: 8-chloro-2-(furan-2-yl)-4-(2-methyl-1,4-oxazepane-4-carbonyl)quinoline
• 别名: 8-chloro-2-(2-furyl)-4-[(2-methyl-1,4-oxazepan-4-yl)carbonyl]quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.384294
• LogD (pH = 7.4): 3.3842943
• Log P: 3.3842943
• 摩尔折射率: 99.1697 cm^3
• 极化性: 40.504288 Å^3
• 极化表面积: 55.57 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: 2.24
• LOG S: -3.82
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 2