3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-[(2S)-oxolan-2-ylmethyl]propanamide

• ChemBase编号: 547821
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: n1(c(=O)cccc1C)CCC(=O)NC[C@H]1OCCC1
• Canonical SMILES: O=C(CCn1c(C)cccc1=O)NC[C@@H]1CCCO1
• InChI: InChI=1S/C14H20N2O3/c1-11-4-2-6-14(18)16(11)8-7-13(17)15-10-12-5-3-9-19-12/h2,4,6,12H,3,5,7-10H2,1H3,(H,15,17)/t12-/m0/s1
• InChIKey: CGLPUHLMUCUKHA-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-[(2S)-oxolan-2-ylmethyl]propanamide
• IUPAC传统名: 3-(2-methyl-6-oxopyridin-1-yl)-N-[(2S)-oxolan-2-ylmethyl]propanamide
• 别名: 3-(6-methyl-2-oxopyridin-1(2H)-yl)-N-[(2S)-tetrahydrofuran-2-ylmethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.691206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.007070833
• LogD (pH = 7.4): -0.0070708003
• Log P: -0.007070798
• 摩尔折射率: 74.5187 cm^3
• 极化性: 27.706339 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: -0.55
• LOG S: -1.97
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 5