8-methoxy-2-{[1-(1,4-oxazepan-4-yl)hex-5-en-2-yl]oxy}quinoline

• ChemBase编号: 675648
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: n1c2c(OC)cccc2ccc1OC(CN1CCCOCC1)CCC=C
• Canonical SMILES: C=CCCC(Oc1ccc2c(n1)c(OC)ccc2)CN1CCOCCC1
• InChI: InChI=1S/C21H28N2O3/c1-3-4-8-18(16-23-12-6-14-25-15-13-23)26-20-11-10-17-7-5-9-19(24-2)21(17)22-20/h3,5,7,9-11,18H,1,4,6,8,12-16H2,2H3
• InChIKey: YCHIWYRAVHUSOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-{[1-(1,4-oxazepan-4-yl)hex-5-en-2-yl]oxy}quinoline
• IUPAC传统名: 8-methoxy-2-{[1-(1,4-oxazepan-4-yl)hex-5-en-2-yl]oxy}quinoline
• 别名: 8-methoxy-2-{[1-(1,4-oxazepan-4-ylmethyl)pent-4-en-1-yl]oxy}quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9198298
• LogD (pH = 7.4): 2.6712477
• Log P: 3.7943661
• 摩尔折射率: 103.3671 cm^3
• 极化性: 41.669933 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.53
• LOG S: -4.66
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 8