N-(quinolin-4-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 371542
• 分子式: C21H20N2O2
• 平均质量: 332.3957
• 单一同位素质量: 332.15247789
• SMILES: C(=O)(NCc1c2c(ncc1)cccc2)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1ccnc2c1cccc2
• InChI: InChI=1S/C21H20N2O2/c24-21(16-10-12-25-20-8-4-1-5-15(20)13-16)23-14-17-9-11-22-19-7-3-2-6-18(17)19/h1-9,11,16H,10,12-14H2,(H,23,24)
• InChIKey: HEBJFBWICGNSEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(quinolin-4-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-(quinolin-4-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-(quinolin-4-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.409289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.234561
• LogD (pH = 7.4): 3.2657917
• Log P: 3.266206
• 摩尔折射率: 96.5255 cm^3
• 极化性: 38.77184 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.17
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3