N-[2-(quinolin-8-yloxy)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 497507
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: C(=O)(C1Cc2c(OCC1)cccc2)NCCOc1c2ncccc2ccc1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCOc1cccc2c1nccc2
• InChI: InChI=1S/C22H22N2O3/c25-22(18-10-13-26-19-8-2-1-5-17(19)15-18)24-12-14-27-20-9-3-6-16-7-4-11-23-21(16)20/h1-9,11,18H,10,12-15H2,(H,24,25)
• InChIKey: ILYKBKVAOYFSAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(quinolin-8-yloxy)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-[2-(quinolin-8-yloxy)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[2-(quinolin-8-yloxy)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.394419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1848216
• LogD (pH = 7.4): 3.1857705
• Log P: 3.1857827
• 摩尔折射率: 102.4651 cm^3
• 极化性: 41.275784 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.36
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5