2-[2-(butan-2-yl)phenoxy]-N-cyclopropyl-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 570509
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N(C1CC1)(C(=O)COc1c(C(CC)C)cccc1)Cc1cnccc1
• Canonical SMILES: CCC(c1ccccc1OCC(=O)N(C1CC1)Cc1cccnc1)C
• InChI: InChI=1S/C21H26N2O2/c1-3-16(2)19-8-4-5-9-20(19)25-15-21(24)23(18-10-11-18)14-17-7-6-12-22-13-17/h4-9,12-13,16,18H,3,10-11,14-15H2,1-2H3
• InChIKey: KROPMNIZSUQADI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(butan-2-yl)phenoxy]-N-cyclopropyl-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: N-cyclopropyl-N-(pyridin-3-ylmethyl)-2-[2-(sec-butyl)phenoxy]acetamide
• 别名: 2-(2-sec-butylphenoxy)-N-cyclopropyl-N-(pyridin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.510895
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5236483
• LogD (pH = 7.4): 3.5949008
• Log P: 3.5959103
• 摩尔折射率: 98.6801 cm^3
• 极化性: 38.518433 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.37
• LOG S: -3.25
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8