N-(dimethyl-1,2-oxazol-4-yl)-3-({methyl[(trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)benzamide

• ChemBase编号: 850609
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1cc(C(=O)Nc2c(onc2C)C)ccc1)C
• Canonical SMILES: CN(Cc1c(C)nn(c1C)C)Cc1cccc(c1)C(=O)Nc1c(C)noc1C
• InChI: InChI=1S/C21H27N5O2/c1-13-19(15(3)26(6)23-13)12-25(5)11-17-8-7-9-18(10-17)21(27)22-20-14(2)24-28-16(20)4/h7-10H,11-12H2,1-6H3,(H,22,27)
• InChIKey: HVFLEQDHOYMTDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1,2-oxazol-4-yl)-3-({methyl[(trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)benzamide
• IUPAC传统名: N-(dimethyl-1,2-oxazol-4-yl)-3-({methyl[(trimethylpyrazol-4-yl)methyl]amino}methyl)benzamide
• 别名: N-(3,5-dimethylisoxazol-4-yl)-3-({methyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 10.756593
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28854203
• LogD (pH = 7.4): 1.8832229
• Log P: 2.1852689
• 摩尔折射率: 124.5746 cm^3
• 极化性: 41.18104 Å^3
• 极化表面积: 76.19 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: 0.83
• LOG S: -2.69
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6