2-(2H-indazol-2-yl)-1-[3-(3-methylphenoxy)azetidin-1-yl]ethan-1-one

• ChemBase编号: 511941
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: n1(nc2c(c1)cccc2)CC(=O)N1CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C19H19N3O2/c1-14-5-4-7-16(9-14)24-17-11-21(12-17)19(23)13-22-10-15-6-2-3-8-18(15)20-22/h2-10,17H,11-13H2,1H3
• InChIKey: MCAOYCRATLUTML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-indazol-2-yl)-1-[3-(3-methylphenoxy)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(indazol-2-yl)-1-[3-(3-methylphenoxy)azetidin-1-yl]ethanone
• 别名: 2-{2-[3-(3-methylphenoxy)-1-azetidinyl]-2-oxoethyl}-2H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9405236
• LogD (pH = 7.4): 2.9405386
• Log P: 2.940539
• 摩尔折射率: 102.0344 cm^3
• 极化性: 36.377197 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.29
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4