N-{[2-(azepan-1-yl)-6-methylquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 513659
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: c1(c(CN(C(=O)C)CC2OCCC2)cc2c(n1)ccc(c2)C)N1CCCCCC1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)N1CCCCCC1)CN(C(=O)C)CC1CCCO1
• InChI: InChI=1S/C24H33N3O2/c1-18-9-10-23-20(14-18)15-21(24(25-23)26-11-5-3-4-6-12-26)16-27(19(2)28)17-22-8-7-13-29-22/h9-10,14-15,22H,3-8,11-13,16-17H2,1-2H3
• InChIKey: QATZADSCDVLFDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(azepan-1-yl)-6-methylquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-{[2-(azepan-1-yl)-6-methylquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-{[2-(1-azepanyl)-6-methyl-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8598526
• LogD (pH = 7.4): 4.221246
• Log P: 4.228638
• 摩尔折射率: 117.5742 cm^3
• 极化性: 46.076195 Å^3
• 极化表面积: 45.67 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: 3
• 质子供体: 0
• Log P: 5.13
• LOG S: -5.19
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5