N-[2-(1-hydroxycyclopentyl)ethyl]-N-methyl-2-{3-methyl-2-oxo-2H,3H-imidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 518102
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C1(n2c(=NC1=O)cccc2)(CC(=O)N(CCC1(O)CCCC1)C)C
• Canonical SMILES: O=C(N(CCC1(O)CCCC1)C)CC1(C)C(=O)N=c2n1cccc2
• InChI: InChI=1S/C18H25N3O3/c1-17(16(23)19-14-7-3-6-11-21(14)17)13-15(22)20(2)12-10-18(24)8-4-5-9-18/h3,6-7,11,24H,4-5,8-10,12-13H2,1-2H3
• InChIKey: WTTRBPICLLPLED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-hydroxycyclopentyl)ethyl]-N-methyl-2-{3-methyl-2-oxo-2H,3H-imidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: N-[2-(1-hydroxycyclopentyl)ethyl]-N-methyl-2-{3-methyl-2-oxoimidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: N-[2-(1-hydroxycyclopentyl)ethyl]-N-methyl-2-(3-methyl-2-oxo-2,3-dihydroimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.7408695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14678755
• LogD (pH = 7.4): 0.14678949
• Log P: 0.14678954
• 摩尔折射率: 92.5226 cm^3
• 极化性: 34.997917 Å^3
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.11
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 5