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

• ChemBase编号: 859363
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1oc(c(c1C)CCCNC(=O)c1cnc(N2OCCCC2)cc1)C
• Canonical SMILES: O=C(c1ccc(nc1)N1CCCCO1)NCCCc1c(C)noc1C
• InChI: InChI=1S/C18H24N4O3/c1-13-16(14(2)25-21-13)6-5-9-19-18(23)15-7-8-17(20-12-15)22-10-3-4-11-24-22/h7-8,12H,3-6,9-11H2,1-2H3,(H,19,23)
• InChIKey: DYSZGAUTAGMVOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.335503
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0918765
• LogD (pH = 7.4): 2.0931222
• Log P: 2.093138
• 摩尔折射率: 106.1573 cm^3
• 极化性: 35.39581 Å^3
• 极化表面积: 80.49 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: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -5.01
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6