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

• ChemBase编号: 648688
• 分子式: C22H29FN4O2
• 平均质量: 400.4896632
• 单一同位素质量: 400.22745441
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)CCN1OCCCC1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F)CCN1CCCCO1
• InChI: InChI=1S/C22H29FN4O2/c1-22(2)13-19(25-21(28)9-11-26-10-3-4-12-29-26)18-15-24-27(20(18)14-22)17-7-5-16(23)6-8-17/h5-8,15,19H,3-4,9-14H2,1-2H3,(H,25,28)
• InChIKey: NTGKYKQONJSBAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-[1-(4-fluorophenyl)-6,6-dimethyl-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: 14.83409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.633076
• LogD (pH = 7.4): 2.6337
• Log P: 2.6337078
• 摩尔折射率: 110.4119 cm^3
• 极化性: 42.88977 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: 4.27
• LOG S: -4.89
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5