N-(cyclobutylmethyl)-1-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 687060
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N(CC1OCCC1)CC1CCC1
• Canonical SMILES: O=C(c1cccn(c1=O)C)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C17H24N2O3/c1-18-9-3-8-15(16(18)20)17(21)19(11-13-5-2-6-13)12-14-7-4-10-22-14/h3,8-9,13-14H,2,4-7,10-12H2,1H3
• InChIKey: KPSRGCCCGSLXCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclobutylmethyl)-1-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(cyclobutylmethyl)-1-methyl-2-oxo-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-(cyclobutylmethyl)-1-methyl-2-oxo-N-(tetrahydrofuran-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1119242
• LogD (pH = 7.4): 1.1119255
• Log P: 1.1119255
• 摩尔折射率: 85.4296 cm^3
• 极化性: 32.493904 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 0.15
• LOG S: -2.86
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5