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

• ChemBase编号: 708051
• 分子式: C20H24F2N4O2
• 平均质量: 390.4269664
• 单一同位素质量: 390.18673247
• SMILES: n1(c2c(cn1)C(NC(=O)CCN1OCCCC1)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1F)F)CCN1CCCCO1
• InChI: InChI=1S/C20H24F2N4O2/c21-14-6-7-19(16(22)12-14)26-18-5-3-4-17(15(18)13-23-26)24-20(27)8-10-25-9-1-2-11-28-25/h6-7,12-13,17H,1-5,8-11H2,(H,24,27)
• InChIKey: FYBPLKBTRZTXRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-[1-(2,4-difluorophenyl)-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: 14.127406
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1887107
• LogD (pH = 7.4): 2.1893356
• Log P: 2.1893435
• 摩尔折射率: 101.6046 cm^3
• 极化性: 38.933887 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: 3.44
• LOG S: -4.45
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5