6-(2H-1,3-benzodioxol-5-yl)-N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 460232
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: n1oc(c(c1C)CCCNC(=O)c1cnc(c2cc3c(OCO3)cc2)cc1)C
• Canonical SMILES: O=C(c1ccc(nc1)c1ccc2c(c1)OCO2)NCCCc1c(C)noc1C
• InChI: InChI=1S/C21H21N3O4/c1-13-17(14(2)28-24-13)4-3-9-22-21(25)16-5-7-18(23-11-16)15-6-8-19-20(10-15)27-12-26-19/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,22,25)
• InChIKey: CXQYQNRLZQMOKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.971514
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6379466
• LogD (pH = 7.4): 2.6393607
• Log P: 2.6393788
• 摩尔折射率: 103.5591 cm^3
• 极化性: 40.303585 Å^3
• 极化表面积: 86.48 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: 6
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.58
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6