N-methyl-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 554010
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1c(cc(o1)C(C)C)CN(C(=O)c1cc(Cn2nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)Cn1cccn1)Cc1noc(c1)C(C)C
• InChI: InChI=1S/C19H22N4O2/c1-14(2)18-11-17(21-25-18)13-22(3)19(24)16-7-4-6-15(10-16)12-23-9-5-8-20-23/h4-11,14H,12-13H2,1-3H3
• InChIKey: AJABIAKEOZCUIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-N-methyl-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-[(5-isopropyl-3-isoxazolyl)methyl]-N-methyl-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.680994
• LogD (pH = 7.4): 2.6811168
• Log P: 2.6811182
• 摩尔折射率: 108.1235 cm^3
• 极化性: 36.030926 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.5
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6