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

• ChemBase编号: 609911
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n1oc(c(c1C)CCCNC(=O)c1cnc(N(C)C)cc1)C
• Canonical SMILES: CN(c1ccc(cn1)C(=O)NCCCc1c(C)noc1C)C
• InChI: InChI=1S/C16H22N4O2/c1-11-14(12(2)22-19-11)6-5-9-17-16(21)13-7-8-15(18-10-13)20(3)4/h7-8,10H,5-6,9H2,1-4H3,(H,17,21)
• InChIKey: RAXPMZNUWHWWNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6279545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5823971
• LogD (pH = 7.4): 1.6840944
• Log P: 1.6855711
• 摩尔折射率: 87.7701 cm^3
• 极化性: 31.731594 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -4.85
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5