5-chloro-N-(cyclobutylmethyl)-4,6-dimethyl-2-oxo-N-(oxolan-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 315979
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N(CC1OCCC1)CC1CCC1
• Canonical SMILES: Cc1[nH]c(=O)c(c(c1Cl)C)C(=O)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C18H25ClN2O3/c1-11-15(17(22)20-12(2)16(11)19)18(23)21(9-13-5-3-6-13)10-14-7-4-8-24-14/h13-14H,3-10H2,1-2H3,(H,20,22)
• InChIKey: DCFJTAVNHJCTBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-(cyclobutylmethyl)-4,6-dimethyl-2-oxo-N-(oxolan-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-(cyclobutylmethyl)-4,6-dimethyl-2-oxo-N-(oxolan-2-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-(cyclobutylmethyl)-4,6-dimethyl-2-oxo-N-(tetrahydrofuran-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.671982
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8422527
• LogD (pH = 7.4): 1.840229
• Log P: 1.8422799
• 摩尔折射率: 95.3502 cm^3
• 极化性: 36.19745 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.77
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 5