3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)benzamide

• ChemBase编号: 368700
• 分子式: C27H29N5O4
• 平均质量: 487.55026
• 单一同位素质量: 487.22195443
• SMILES: n1c(oc(c1CNC(=O)c1cc(Cn2nc(cc2C)C)ccc1)C)c1cc(NC(=O)COC)ccc1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)c1oc(c(n1)CNC(=O)c1cccc(c1)Cn1nc(cc1C)C)C
• InChI: InChI=1S/C27H29N5O4/c1-17-11-18(2)32(31-17)15-20-7-5-8-21(12-20)26(34)28-14-24-19(3)36-27(30-24)22-9-6-10-23(13-22)29-25(33)16-35-4/h5-13H,14-16H2,1-4H3,(H,28,34)(H,29,33)
• InChIKey: XVWTYSIXQASPSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.727401
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.563811
• LogD (pH = 7.4): 2.5665467
• Log P: 2.5665836
• 摩尔折射率: 159.6578 cm^3
• 极化性: 51.72182 Å^3
• 极化表面积: 111.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.08
• LOG S: -7.45
• 极化表面积: 111.28 Å^2
• 可自由旋转的化学键: 8