N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 425563
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(c(c(on1)C)COC)C(=O)NCc1nc2c([nH]1)ccc(c2C)C
• Canonical SMILES: COCc1c(C)onc1C(=O)NCc1[nH]c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C17H20N4O3/c1-9-5-6-13-15(10(9)2)20-14(19-13)7-18-17(22)16-12(8-23-4)11(3)24-21-16/h5-6H,7-8H2,1-4H3,(H,18,22)(H,19,20)
• InChIKey: XDROMWFPOMQUPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-4-(methoxymethyl)-5-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.94129
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5385758
• LogD (pH = 7.4): 1.973654
• Log P: 1.9840364
• 摩尔折射率: 90.7524 cm^3
• 极化性: 34.573906 Å^3
• 极化表面积: 93.04 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: 2
• Log P: 1.23
• LOG S: -2.64
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 5