9-methoxy-7-(quinolin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 538268
• 分子式: C19H18N2O2
• 平均质量: 306.35842
• 单一同位素质量: 306.13682783
• SMILES: c12c(c(cc(c1)c1cc3c(nc1)cccc3)OC)OCCNC2
• Canonical SMILES: COc1cc(cc2c1OCCNC2)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C19H18N2O2/c1-22-18-10-14(9-16-11-20-6-7-23-19(16)18)15-8-13-4-2-3-5-17(13)21-12-15/h2-5,8-10,12,20H,6-7,11H2,1H3
• InChIKey: WDYDGXWNVVSEIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(quinolin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(quinolin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• 别名: 9-methoxy-7-quinolin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 极化性: 37.50885 Å^3
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10276564
• LogD (pH = 7.4): 1.4981405
• Log P: 2.8496072
• 摩尔折射率: 89.3209 cm^3

Provided by Chembridge

• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.43