1-methyl-2-oxo-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 703233
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1cc2CCCCc2n(c1=O)C)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C23H29N3O2/c1-25-20-11-4-3-9-18(20)16-19(23(25)28)22(27)24-13-7-15-26-14-6-10-17-8-2-5-12-21(17)26/h2,5,8,12,16H,3-4,6-7,9-11,13-15H2,1H3,(H,24,27)
• InChIKey: PLPFLUOSIMPZOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.588407
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.356193
• LogD (pH = 7.4): 2.642297
• Log P: 2.6474953
• 摩尔折射率: 114.4527 cm^3
• 极化性: 42.445133 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.55
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5