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

• ChemBase编号: 374455
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)CCN1OCCC1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C)CCN1CCCO1
• InChI: InChI=1S/C23H32N4O2/c1-23(2,3)17-8-10-18(11-9-17)27-21-7-4-6-20(19(21)16-24-27)25-22(28)12-14-26-13-5-15-29-26/h8-11,16,20H,4-7,12-15H2,1-3H3,(H,25,28)
• InChIKey: UXVOCUUTEXONAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.192463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9314036
• LogD (pH = 7.4): 2.9316304
• Log P: 2.9316332
• 摩尔折射率: 115.1931 cm^3
• 极化性: 44.99449 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.16
• LOG S: -4.79
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6