N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(3-methoxyphenyl)-N-methyl-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 841053
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: c1(CN(C(=O)c2cc3oc(nc3cc2)c2cc(OC)ccc2)C)c([nH]nc1C)C
• Canonical SMILES: COc1cccc(c1)c1oc2c(n1)ccc(c2)C(=O)N(Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C22H22N4O3/c1-13-18(14(2)25-24-13)12-26(3)22(27)16-8-9-19-20(11-16)29-21(23-19)15-6-5-7-17(10-15)28-4/h5-11H,12H2,1-4H3,(H,24,25)
• InChIKey: MHPIHSPFIOMSQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(3-methoxyphenyl)-N-methyl-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(3-methoxyphenyl)-N-methyl-1,3-benzoxazole-6-carboxamide
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(3-methoxyphenyl)-N-methyl-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.042656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8417265
• LogD (pH = 7.4): 2.8445098
• Log P: 2.8445454
• 摩尔折射率: 121.2009 cm^3
• 极化性: 43.061363 Å^3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -5.4
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 4