2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 733919
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(c1cc2CCCCc2[nH]c1=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H24N2O3/c24-20(17-12-15-5-1-3-7-18(15)23-21(17)25)22-13-14-9-10-26-19-8-4-2-6-16(19)11-14/h2,4,6,8,12,14H,1,3,5,7,9-11,13H2,(H,22,24)(H,23,25)
• InChIKey: OIBGIZXWJAJHDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: 2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: 2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.964431
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1611075
• LogD (pH = 7.4): 2.1610043
• Log P: 2.1611092
• 摩尔折射率: 101.4342 cm^3
• 极化性: 38.374947 Å^3
• 极化表面积: 67.43 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: 2
• Log P: 2.62
• LOG S: -4.01
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 3