6-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-2-(2-methoxyethyl)-1,3-benzoxazole

• ChemBase编号: 454775
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)CCOC)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C22H24N2O4/c1-14-5-4-6-15(2)21(14)27-17-12-24(13-17)22(25)16-7-8-18-19(11-16)28-20(23-18)9-10-26-3/h4-8,11,17H,9-10,12-13H2,1-3H3
• InChIKey: KAXFNEGDNBYTBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-2-(2-methoxyethyl)-1,3-benzoxazole
• IUPAC传统名: 6-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-2-(2-methoxyethyl)-1,3-benzoxazole
• 别名: 6-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]carbonyl}-2-(2-methoxyethyl)-1,3-benzoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3629456
• LogD (pH = 7.4): 3.3629482
• Log P: 3.3629482
• 摩尔折射率: 105.5242 cm^3
• 极化性: 41.394173 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.9
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6