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

• ChemBase编号: 637579
• 分子式: C22H33N5O3
• 平均质量: 415.52912
• 单一同位素质量: 415.25833994
• SMILES: c1(c(n(c(cc1=O)C)CCN(C)C)CC1CCCC1)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: CN(CCn1c(C)cc(=O)c(c1CC1CCCC1)C(=O)N(Cc1nonc1C)C)C
• InChI: InChI=1S/C22H33N5O3/c1-15-12-20(28)21(22(29)26(5)14-18-16(2)23-30-24-18)19(13-17-8-6-7-9-17)27(15)11-10-25(3)4/h12,17H,6-11,13-14H2,1-5H3
• InChIKey: HQSJJAKIVGSVSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-1-[2-(dimethylamino)ethyl]-N,6-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-(cyclopentylmethyl)-1-[2-(dimethylamino)ethyl]-N,6-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-oxopyridine-3-carboxamide
• 别名: 2-(cyclopentylmethyl)-1-[2-(dimethylamino)ethyl]-N,6-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.97215474
• LogD (pH = 7.4): 0.793954
• Log P: 1.5129242
• 摩尔折射率: 120.3842 cm^3
• 极化性: 44.21758 Å^3
• 极化表面积: 82.78 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: 6
• 质子供体: 0
• Log P: 1.01
• LOG S: -1.12
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 7