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

• ChemBase编号: 619926
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: n1(c2c(C(NC(=O)CCN3OCCCC3)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1C)CCN1CCCCO1
• InChI: InChI=1S/C23H32N4O2/c1-17-8-4-5-9-20(17)27-21-15-23(2,3)14-19(18(21)16-24-27)25-22(28)10-12-26-11-6-7-13-29-26/h4-5,8-9,16,19H,6-7,10-15H2,1-3H3,(H,25,28)
• InChIKey: KCNSUCDIFMEACW-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]-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

Provided by Chembridge

• LOG S: -4.84
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 4.43

JChem

• 摩尔折射率: 115.2367 cm^3
• 极化性: 44.997814 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
• Acid pKa: 15.570541
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0037959
• LogD (pH = 7.4): 3.0044193
• Log P: 3.0044272