2-(cyclopentylmethyl)-6-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 543800
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: c1(c(n(c(cc1=O)C)Cc1cnccc1)CC1CCCC1)C(=O)NCc1nonc1C
• Canonical SMILES: O=C(c1c(=O)cc(n(c1CC1CCCC1)Cc1cccnc1)C)NCc1nonc1C
• InChI: InChI=1S/C23H27N5O3/c1-15-10-21(29)22(23(30)25-13-19-16(2)26-31-27-19)20(11-17-6-3-4-7-17)28(15)14-18-8-5-9-24-12-18/h5,8-10,12,17H,3-4,6-7,11,13-14H2,1-2H3,(H,25,30)
• InChIKey: LYEVHZFLLPZMQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-6-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-(cyclopentylmethyl)-6-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carboxamide
• 别名: 2-(cyclopentylmethyl)-6-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-oxo-1-(3-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.947007
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.769498
• LogD (pH = 7.4): 1.7773025
• Log P: 1.7774043
• 摩尔折射率: 119.9241 cm^3
• 极化性: 44.02159 Å^3
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.76
• 极化表面积: 102.91 Å^2
• 可自由旋转的化学键: 7