2-{1-[3-(2-methylphenoxy)azetidin-1-yl]-1-oxobutan-2-yl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 669381
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)N1CC(C1)Oc1c(C)cccc1)CC
• Canonical SMILES: CCC(N1Cc2c(C1=O)cccc2)C(=O)N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C22H24N2O3/c1-3-19(24-12-16-9-5-6-10-18(16)21(24)25)22(26)23-13-17(14-23)27-20-11-7-4-8-15(20)2/h4-11,17,19H,3,12-14H2,1-2H3
• InChIKey: YIADRFPPRMYAPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[3-(2-methylphenoxy)azetidin-1-yl]-1-oxobutan-2-yl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 2-{1-[3-(2-methylphenoxy)azetidin-1-yl]-1-oxobutan-2-yl}-3H-isoindol-1-one
• 别名: 2-(1-{[3-(2-methylphenoxy)-1-azetidinyl]carbonyl}propyl)-1-isoindolinone

理论计算性质

JChem

• Acid pKa: 15.251868
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.277858
• LogD (pH = 7.4): 3.277858
• Log P: 3.277858
• 摩尔折射率: 103.4971 cm^3
• 极化性: 39.675377 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -4.04
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5