N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 842522
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1oc(c(c1C)CCCNC(=O)c1cc(Cn2nccc2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCCCc1c(C)noc1C
• InChI: InChI=1S/C19H22N4O2/c1-14-18(15(2)25-22-14)8-4-9-20-19(24)17-7-3-6-16(12-17)13-23-11-5-10-21-23/h3,5-7,10-12H,4,8-9,13H2,1-2H3,(H,20,24)
• InChIKey: BCMRZHOXURUQBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.925988
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3528974
• LogD (pH = 7.4): 2.353073
• Log P: 2.3530753
• 摩尔折射率: 108.7009 cm^3
• 极化性: 35.95458 Å^3
• 极化表面积: 72.95 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: 1
• Log P: 1.83
• LOG S: -3.23
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 7