1-methyl-4-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 562027
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(c1cn(C)c2c(c1=O)cccc2)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C22H22N2O3/c1-24-14-18(21(25)17-7-3-4-8-19(17)24)22(26)23-13-15-10-11-27-20-9-5-2-6-16(20)12-15/h2-9,14-15H,10-13H2,1H3,(H,23,26)
• InChIKey: WIYHZEHSPOJXIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: 1-methyl-4-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)quinoline-3-carboxamide
• 别名: 1-methyl-4-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-dihydroquinoline-3-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -4.11
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.65

JChem

• 摩尔折射率: 105.2185 cm^3
• 极化性: 39.707317 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.094056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9813063
• LogD (pH = 7.4): 2.9813106
• Log P: 2.9813106