2-methyl-4-(1,4-oxazepan-4-ylmethyl)quinoline

• ChemBase编号: 690399
• 分子式: C16H20N2O
• 平均质量: 256.3428
• 单一同位素质量: 256.15756327
• SMILES: c1(c2c(nc(c1)C)cccc2)CN1CCCOCC1
• Canonical SMILES: Cc1cc(CN2CCOCCC2)c2c(n1)cccc2
• InChI: InChI=1S/C16H20N2O/c1-13-11-14(12-18-7-4-9-19-10-8-18)15-5-2-3-6-16(15)17-13/h2-3,5-6,11H,4,7-10,12H2,1H3
• InChIKey: TVQZUVVTZNLZHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(1,4-oxazepan-4-ylmethyl)quinoline
• IUPAC传统名: 2-methyl-4-(1,4-oxazepan-4-ylmethyl)quinoline
• 别名: 2-methyl-4-(1,4-oxazepan-4-ylmethyl)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.97112924
• LogD (pH = 7.4): 0.74534327
• Log P: 2.0451267
• 摩尔折射率: 77.0534 cm^3
• 极化性: 31.30187 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -1.56
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 2