1-(1,2-oxazinan-2-yl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one

• ChemBase编号: 575518
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: n1[nH]c(c2c1CCCC2)CCC(=O)N1OCCCC1
• Canonical SMILES: O=C(N1CCCCO1)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C14H21N3O2/c18-14(17-9-3-4-10-19-17)8-7-13-11-5-1-2-6-12(11)15-16-13/h1-10H2,(H,15,16)
• InChIKey: NLFBYVLBGUSOMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,2-oxazinan-2-yl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-(1,2-oxazinan-2-yl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one
• 别名: 3-[3-(1,2-oxazinan-2-yl)-3-oxopropyl]-4,5,6,7-tetrahydro-2H-indazole

理论计算性质

JChem

• Acid pKa: 15.967234
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6464349
• LogD (pH = 7.4): 1.6473093
• Log P: 1.6473205
• 摩尔折射率: 73.2507 cm^3
• 极化性: 27.69848 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.66
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3