N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-[ethyl(methyl)amino]pyridine-3-carboxamide

• ChemBase编号: 778267
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1oc(c(c1C)CCCNC(=O)c1cnc(N(CC)C)cc1)C
• Canonical SMILES: CCN(c1ccc(cn1)C(=O)NCCCc1c(C)noc1C)C
• InChI: InChI=1S/C17H24N4O2/c1-5-21(4)16-9-8-14(11-19-16)17(22)18-10-6-7-15-12(2)20-23-13(15)3/h8-9,11H,5-7,10H2,1-4H3,(H,18,22)
• InChIKey: RLWRBYOQODLRKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-[ethyl(methyl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-[ethyl(methyl)amino]pyridine-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-6-[ethyl(methyl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.62258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9455752
• LogD (pH = 7.4): 2.041005
• Log P: 2.042379
• 摩尔折射率: 92.5187 cm^3
• 极化性: 33.56757 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -5.11
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6