N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1,2-oxazolidin-2-yl)propanamide

• ChemBase编号: 456312
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)CCN1OCCC1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C)CCN1CCCO1
• InChI: InChI=1S/C22H30N4O2/c1-16-5-7-17(8-6-16)26-20-14-22(2,3)13-19(18(20)15-23-26)24-21(27)9-11-25-10-4-12-28-25/h5-8,15,19H,4,9-14H2,1-3H3,(H,24,27)
• InChIKey: VWFVAOYLSUIFBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1,2-oxazolidin-2-yl)propanamide
• IUPAC传统名: N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-(1,2-oxazolidin-2-yl)propanamide
• 别名: N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-isoxazolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.526903
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.48684
• LogD (pH = 7.4): 2.4870617
• Log P: 2.4870646
• 摩尔折射率: 110.5921 cm^3
• 极化性: 43.153397 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.87
• LOG S: -4.53
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5