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

• ChemBase编号: 478517
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)CCN1OCCCC1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C)CCN1CCCCO1
• InChI: InChI=1S/C24H34N4O2/c1-24(2,3)18-9-11-19(12-10-18)28-22-8-6-7-21(20(22)17-25-28)26-23(29)13-15-27-14-4-5-16-30-27/h9-12,17,21H,4-8,13-16H2,1-3H3,(H,26,29)
• InChIKey: HBCGHQBAFQJKHM-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-oxazinan-2-yl)propanamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.237093
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.448358
• LogD (pH = 7.4): 3.448988
• Log P: 3.4489958
• 摩尔折射率: 119.8377 cm^3
• 极化性: 46.837814 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: 4.72
• LOG S: -5.35
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6