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

• ChemBase编号: 721479
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1oc(c(c1C)CCCNC(=O)c1cnc(NC(C)(C)C)cc1)C
• Canonical SMILES: O=C(c1ccc(nc1)NC(C)(C)C)NCCCc1c(C)noc1C
• InChI: InChI=1S/C18H26N4O2/c1-12-15(13(2)24-22-12)7-6-10-19-17(23)14-8-9-16(20-11-14)21-18(3,4)5/h8-9,11H,6-7,10H2,1-5H3,(H,19,23)(H,20,21)
• InChIKey: AHVCGVUKECAPGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.633038
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9863839
• LogD (pH = 7.4): 2.1025457
• Log P: 2.104265
• 摩尔折射率: 97.3409 cm^3
• 极化性: 35.404972 Å^3
• 极化表面积: 80.05 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: 2
• Log P: 2.53
• LOG S: -5.24
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 7