N-[2-(azepan-1-yl)ethyl]-2,3,6-trimethylquinoline-4-carboxamide

• ChemBase编号: 523952
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1(c2c(nc(c1C)C)ccc(c2)C)C(=O)NCCN1CCCCCC1
• Canonical SMILES: O=C(c1c(C)c(C)nc2c1cc(C)cc2)NCCN1CCCCCC1
• InChI: InChI=1S/C21H29N3O/c1-15-8-9-19-18(14-15)20(16(2)17(3)23-19)21(25)22-10-13-24-11-6-4-5-7-12-24/h8-9,14H,4-7,10-13H2,1-3H3,(H,22,25)
• InChIKey: SJODOIZEWBCDCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-2,3,6-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-2,3,6-trimethylquinoline-4-carboxamide
• 别名: N-[2-(1-azepanyl)ethyl]-2,3,6-trimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.508255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.56683874
• LogD (pH = 7.4): 2.2456965
• Log P: 3.677009
• 摩尔折射率: 103.3904 cm^3
• 极化性: 40.64021 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.77
• LOG S: -4.89
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4