2-cyclopentyl-N-[(4-methoxypyridin-2-yl)methyl]-2-phenylacetamide

• ChemBase编号: 433868
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: C(=O)(NCc1nccc(c1)OC)C(c1ccccc1)C1CCCC1
• Canonical SMILES: COc1ccnc(c1)CNC(=O)C(c1ccccc1)C1CCCC1
• InChI: InChI=1S/C20H24N2O2/c1-24-18-11-12-21-17(13-18)14-22-20(23)19(16-9-5-6-10-16)15-7-3-2-4-8-15/h2-4,7-8,11-13,16,19H,5-6,9-10,14H2,1H3,(H,22,23)
• InChIKey: VQYPTCPYFNTQRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-[(4-methoxypyridin-2-yl)methyl]-2-phenylacetamide
• IUPAC传统名: 2-cyclopentyl-N-[(4-methoxypyridin-2-yl)methyl]-2-phenylacetamide
• 别名: 2-cyclopentyl-N-[(4-methoxypyridin-2-yl)methyl]-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.984825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8464525
• LogD (pH = 7.4): 3.152384
• Log P: 3.1583142
• 摩尔折射率: 93.6051 cm^3
• 极化性: 36.74939 Å^3
• 极化表面积: 51.22 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: 1
• Log P: 2.98
• LOG S: -4.11
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6