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

• ChemBase编号: 817940
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1(c2c(cn1)C(NC(=O)CCN1OCCC1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cccc(c1C)C)CCN1CCCO1
• InChI: InChI=1S/C21H28N4O2/c1-15-6-3-8-19(16(15)2)25-20-9-4-7-18(17(20)14-22-25)23-21(26)10-12-24-11-5-13-27-24/h3,6,8,14,18H,4-5,7,9-13H2,1-2H3,(H,23,26)
• InChIKey: CXQWRLZBNFXWMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.518125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4131906
• LogD (pH = 7.4): 2.4134169
• Log P: 2.4134197
• 摩尔折射率: 106.6096 cm^3
• 极化性: 41.234264 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: 3.28
• LOG S: -4.05
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5