2-(4-oxo-1,4-dihydroquinolin-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

• ChemBase编号: 570748
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: n1(c2c(c(=O)cc1)cccc2)CC(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(Cn1ccc(=O)c2c1cccc2)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C22H22N2O3/c25-20-9-11-24(19-7-3-2-6-18(19)20)15-22(26)23-14-16-10-12-27-21-8-4-1-5-17(21)13-16/h1-9,11,16H,10,12-15H2,(H,23,26)
• InChIKey: BOMJBJHPYIXGTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-oxo-1,4-dihydroquinolin-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(4-oxoquinolin-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• 别名: 2-(4-oxoquinolin-1(4H)-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.3844185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8720503
• LogD (pH = 7.4): 2.8720508
• Log P: 2.8720508
• 摩尔折射率: 105.2288 cm^3
• 极化性: 39.708363 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.62
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 4