N-[3-(4-{[2-(1H-indazol-1-yl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-3-methylbutanamide

• ChemBase编号: 849118
• 分子式: C25H27N5O3
• 平均质量: 445.51358
• 单一同位素质量: 445.21138975
• SMILES: n1c(oc(c1CNC(=O)Cn1ncc2c1cccc2)C)c1cc(NC(=O)CC(C)C)ccc1
• Canonical SMILES: CC(CC(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)Cn1ncc2c1cccc2)C
• InChI: InChI=1S/C25H27N5O3/c1-16(2)11-23(31)28-20-9-6-8-18(12-20)25-29-21(17(3)33-25)14-26-24(32)15-30-22-10-5-4-7-19(22)13-27-30/h4-10,12-13,16H,11,14-15H2,1-3H3,(H,26,32)(H,28,31)
• InChIKey: CXLNZZZFQQGNMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[2-(1H-indazol-1-yl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-3-methylbutanamide
• IUPAC传统名: N-[3-(4-{[2-(indazol-1-yl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-3-methylbutanamide
• 别名: N-[3-(4-{[(1H-indazol-1-ylacetyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 12.997669
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9566867
• LogD (pH = 7.4): 2.9567013
• Log P: 2.9567025
• 摩尔折射率: 147.7832 cm^3
• 极化性: 49.386658 Å^3
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.27
• LOG S: -6.66
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 7