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

• ChemBase编号: 419369
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)NCC1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)c1cc(C)c(n(c1=O)C)CC
• InChI: InChI=1S/C16H23N3O3/c1-5-11-8-12(22-18-11)9-17-15(20)13-7-10(3)14(6-2)19(4)16(13)21/h7,12H,5-6,8-9H2,1-4H3,(H,17,20)
• InChIKey: ACCKHSJRVZAANI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.256546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2219162
• LogD (pH = 7.4): 1.2331656
• Log P: 1.2333109
• 摩尔折射率: 85.3275 cm^3
• 极化性: 32.117535 Å^3
• 极化表面积: 71.0 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: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.81
• 极化表面积: 72.69 Å^2
• 可自由旋转的化学键: 5