N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 367902
• 分子式: C23H27N5O4
• 平均质量: 437.49158
• 单一同位素质量: 437.20630437
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)NCc1nc(oc1C)c1cc(NC(=O)COC)ccc1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)c1n(C)nc2c1CCCC2
• InChI: InChI=1S/C23H27N5O4/c1-14-19(12-24-22(30)21-17-9-4-5-10-18(17)27-28(21)2)26-23(32-14)15-7-6-8-16(11-15)25-20(29)13-31-3/h6-8,11H,4-5,9-10,12-13H2,1-3H3,(H,24,30)(H,25,29)
• InChIKey: NGQCNFNDROVKKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-[(2-{3-[(methoxyacetyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.728842
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7572688
• LogD (pH = 7.4): 1.7573473
• Log P: 1.7573503
• 摩尔折射率: 142.2399 cm^3
• 极化性: 45.12439 Å^3
• 极化表面积: 111.28 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: 7
• 质子供体: 2
• Log P: 1.46
• LOG S: -6.61
• 极化表面积: 111.28 Å^2
• 可自由旋转的化学键: 6