2-(adamantan-1-yl)-N-methyl-N-(quinolin-3-ylmethyl)acetamide

• ChemBase编号: 440602
• 分子式: C23H28N2O
• 平均质量: 348.48122
• 单一同位素质量: 348.22016353
• SMILES: C12(CC(=O)N(Cc3cc4c(nc3)cccc4)C)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(N(Cc1cnc2c(c1)cccc2)C)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C23H28N2O/c1-25(15-19-9-20-4-2-3-5-21(20)24-14-19)22(26)13-23-10-16-6-17(11-23)8-18(7-16)12-23/h2-5,9,14,16-18H,6-8,10-13,15H2,1H3
• InChIKey: JICXNJZAIVTSQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-methyl-N-(quinolin-3-ylmethyl)acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-methyl-N-(quinolin-3-ylmethyl)acetamide
• 别名: 2-(1-adamantyl)-N-methyl-N-(3-quinolinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.815631
• LogD (pH = 7.4): 3.8346987
• Log P: 3.8349478
• 摩尔折射率: 103.087 cm^3
• 极化性: 41.792828 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 4.31
• LOG S: -5.42
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4