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

• ChemBase编号: 380943
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(c(n(nc1C)CC)C)CN(C(=O)c1cc2oc(nc2cc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccc2c(c1)oc(n2)C)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C20H26N4O3/c1-6-24-14(3)17(13(2)22-24)12-23(9-10-26-5)20(25)16-7-8-18-19(11-16)27-15(4)21-18/h7-8,11H,6,9-10,12H2,1-5H3
• InChIKey: KMUHQKLOUTVWTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5320755
• LogD (pH = 7.4): 1.5339952
• Log P: 1.5340197
• 摩尔折射率: 115.0849 cm^3
• 极化性: 40.00954 Å^3
• 极化表面积: 73.39 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: 5
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.96
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7