methyl 3-(1,3-dimethyl-1H-pyrazole-5-amido)-5-[(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylformamido)methyl]benzoate

• ChemBase编号: 456117
• 分子式: C23H25N5O5
• 平均质量: 451.4751
• 单一同位素质量: 451.18556893
• SMILES: c1(n(nc(c1)C)C)C(=O)Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1noc2c1CCCC2
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2noc3c2CCCC3)cc(c1)NC(=O)c1cc(nn1C)C
• InChI: InChI=1S/C23H25N5O5/c1-13-8-18(28(2)26-13)21(29)25-16-10-14(9-15(11-16)23(31)32-3)12-24-22(30)20-17-6-4-5-7-19(17)33-27-20/h8-11H,4-7,12H2,1-3H3,(H,24,30)(H,25,29)
• InChIKey: DLMCWVXPROMZPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(1,3-dimethyl-1H-pyrazole-5-amido)-5-[(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylformamido)methyl]benzoate
• IUPAC传统名: methyl 3-(2,5-dimethylpyrazole-3-amido)-5-[(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylformamido)methyl]benzoate
• 别名: methyl 3-{[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]amino}-5-{[(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)amino]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 12.212619
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3132975
• LogD (pH = 7.4): 2.313365
• Log P: 2.313372
• 摩尔折射率: 134.1606 cm^3
• 极化性: 44.5465 Å^3
• 极化表面积: 128.35 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: 8
• 质子供体: 2
• Log P: 2.32
• LOG S: -6.73
• 极化表面积: 128.35 Å^2
• 可自由旋转的化学键: 6