N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(naphthalen-2-yloxy)propanamide

• ChemBase编号: 562450
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: n1n(cc(c1)CCN(C(=O)C(Oc1cc2c(cc1)cccc2)C)C)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)cccc2)C)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C20H23N3O2/c1-15(20(24)22(2)11-10-16-13-21-23(3)14-16)25-19-9-8-17-6-4-5-7-18(17)12-19/h4-9,12-15H,10-11H2,1-3H3
• InChIKey: DZCYBWDOWFSQSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(naphthalen-2-yloxy)propanamide
• IUPAC传统名: N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-(naphthalen-2-yloxy)propanamide
• 别名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(2-naphthyloxy)propanamide

理论计算性质

JChem

• Acid pKa: 17.321825
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9331007
• LogD (pH = 7.4): 2.9332016
• Log P: 2.9332027
• 摩尔折射率: 109.4365 cm^3
• 极化性: 38.940598 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.64
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6