N-cyclopentyl-N-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-3-yloxy)acetamide

• ChemBase编号: 791094
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: N(C(=O)COc1cnccc1)(Cc1sc(cc1)C)C1CCCC1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)COc1cccnc1)C1CCCC1
• InChI: InChI=1S/C18H22N2O2S/c1-14-8-9-17(23-14)12-20(15-5-2-3-6-15)18(21)13-22-16-7-4-10-19-11-16/h4,7-11,15H,2-3,5-6,12-13H2,1H3
• InChIKey: RVLYZONDEJUVBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-3-yloxy)acetamide
• IUPAC传统名: N-cyclopentyl-N-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-3-yloxy)acetamide
• 别名: N-cyclopentyl-N-[(5-methyl-2-thienyl)methyl]-2-(pyridin-3-yloxy)acetamide

理论计算性质

JChem

• Acid pKa: 16.501726
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2885525
• LogD (pH = 7.4): 3.353304
• Log P: 3.354212
• 摩尔折射率: 91.0365 cm^3
• 极化性: 35.32944 Å^3
• 极化表面积: 42.43 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: 3.58
• LOG S: -4.66
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6