N-methyl-4-phenoxy-N-(quinolin-5-ylmethyl)butanamide

• ChemBase编号: 428052
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: N(C(=O)CCCOc1ccccc1)(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)CCCOc1ccccc1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C21H22N2O2/c1-23(16-17-8-5-12-20-19(17)11-6-14-22-20)21(24)13-7-15-25-18-9-3-2-4-10-18/h2-6,8-12,14H,7,13,15-16H2,1H3
• InChIKey: XFPDPAYEMOOXON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-phenoxy-N-(quinolin-5-ylmethyl)butanamide
• IUPAC传统名: N-methyl-4-phenoxy-N-(quinolin-5-ylmethyl)butanamide
• 别名: N-methyl-4-phenoxy-N-(5-quinolinylmethyl)butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.323684
• LogD (pH = 7.4): 3.3415363
• Log P: 3.341769
• 摩尔折射率: 98.2097 cm^3
• 极化性: 39.51359 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.32
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7