2-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase编号: 669886
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C1(C(=O)N2CC(C2)Oc2c(CC)cccc2)Oc2c(N(C1)C)cccc2
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)C1CN(C)c2c(O1)cccc2
• InChI: InChI=1S/C21H24N2O3/c1-3-15-8-4-6-10-18(15)25-16-12-23(13-16)21(24)20-14-22(2)17-9-5-7-11-19(17)26-20/h4-11,16,20H,3,12-14H2,1-2H3
• InChIKey: RXEKSGCUXACQIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC传统名: 2-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-4-methyl-2,3-dihydro-1,4-benzoxazine
• 别名: 2-{[3-(2-ethylphenoxy)azetidin-1-yl]carbonyl}-4-methyl-3,4-dihydro-2H-1,4-benzoxazine

理论计算性质

JChem

• Acid pKa: 14.460374
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5727098
• LogD (pH = 7.4): 3.572724
• Log P: 3.5727243
• 摩尔折射率: 100.3219 cm^3
• 极化性: 38.66318 Å^3
• 极化表面积: 42.01 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: 3.03
• LOG S: -4.36
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4