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

• ChemBase编号: 560485
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1oc(c(c1C)CCCNC(=O)c1cnc(NC2CCC2)cc1)C
• Canonical SMILES: O=C(c1ccc(nc1)NC1CCC1)NCCCc1c(C)noc1C
• InChI: InChI=1S/C18H24N4O2/c1-12-16(13(2)24-22-12)7-4-10-19-18(23)14-8-9-17(20-11-14)21-15-5-3-6-15/h8-9,11,15H,3-7,10H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: CAOSYCCQUWXBER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.636832
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8371485
• LogD (pH = 7.4): 1.9586279
• Log P: 1.9604385
• 摩尔折射率: 95.3475 cm^3
• 极化性: 34.683285 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: 2.21
• LOG S: -5.41
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 7