N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-oxo-4H-chromene-2-carboxamide

• ChemBase编号: 582032
• 分子式: C26H25N3O3
• 平均质量: 427.495
• 单一同位素质量: 427.18959168
• SMILES: n1(c2c(C(NC(=O)c3cc(=O)c4c(o3)cccc4)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: O=C(c1cc(=O)c2c(o1)cccc2)NC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C26H25N3O3/c1-16-8-4-6-10-20(16)29-21-14-26(2,3)13-19(18(21)15-27-29)28-25(31)24-12-22(30)17-9-5-7-11-23(17)32-24/h4-12,15,19H,13-14H2,1-3H3,(H,28,31)
• InChIKey: XTGSAAYEBCOJEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-oxo-4H-chromene-2-carboxamide
• IUPAC传统名: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-4-oxochromene-2-carboxamide
• 别名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-oxo-4H-chromene-2-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.957802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.377431
• LogD (pH = 7.4): 4.3775043
• Log P: 4.3775063
• 摩尔折射率: 124.5648 cm^3
• 极化性: 47.33174 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.76
• LOG S: -7.14
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 3