3-(6-hydroxy-1,4-oxazepan-4-yl)-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one

• ChemBase编号: 403742
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1(C(=O)CCN2CC(O)COCC2)c2c(CCC1)cccc2
• Canonical SMILES: OC1COCCN(C1)CCC(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C17H24N2O3/c20-15-12-18(10-11-22-13-15)9-7-17(21)19-8-3-5-14-4-1-2-6-16(14)19/h1-2,4,6,15,20H,3,5,7-13H2
• InChIKey: IOXSDXICWPALOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-hydroxy-1,4-oxazepan-4-yl)-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-2H-quinolin-1-yl)-3-(6-hydroxy-1,4-oxazepan-4-yl)propan-1-one
• 别名: 4-[3-(3,4-dihydroquinolin-1(2H)-yl)-3-oxopropyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.097961
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6683848
• LogD (pH = 7.4): 0.09987879
• Log P: 0.83915526
• 摩尔折射率: 85.1129 cm^3
• 极化性: 33.162346 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.48
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3