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

• ChemBase编号: 528759
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: n1(nc(cc1C)C)c1cc(CN(C(=O)c2cc3oc(nc3cc2)CCOC)C)ccc1
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)N(Cc1cccc(c1)n1nc(cc1C)C)C
• InChI: InChI=1S/C24H26N4O3/c1-16-12-17(2)28(26-16)20-7-5-6-18(13-20)15-27(3)24(29)19-8-9-21-22(14-19)31-23(25-21)10-11-30-4/h5-9,12-14H,10-11,15H2,1-4H3
• InChIKey: NZSVUHVRYPCNRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-2-(2-methoxyethyl)-N-methyl-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-2-(2-methoxyethyl)-N-methyl-1,3-benzoxazole-6-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-2-(2-methoxyethyl)-N-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): 2.9437199
• LogD (pH = 7.4): 2.9450202
• Log P: 2.945037
• 摩尔折射率: 119.9039 cm^3
• 极化性: 46.673714 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: 6
• 质子供体: 0
• Log P: 2.49
• LOG S: -5.44
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6