3-(2,6-dimethylphenoxy)-N-[3-(2-methoxyethoxy)phenyl]azetidine-1-carboxamide

• ChemBase编号: 621327
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: N1(C(=O)Nc2cc(OCCOC)ccc2)CC(Oc2c(cccc2C)C)C1
• Canonical SMILES: COCCOc1cccc(c1)NC(=O)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C21H26N2O4/c1-15-6-4-7-16(2)20(15)27-19-13-23(14-19)21(24)22-17-8-5-9-18(12-17)26-11-10-25-3/h4-9,12,19H,10-11,13-14H2,1-3H3,(H,22,24)
• InChIKey: OXJXGWQDVWYIKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-dimethylphenoxy)-N-[3-(2-methoxyethoxy)phenyl]azetidine-1-carboxamide
• IUPAC传统名: 3-(2,6-dimethylphenoxy)-N-[3-(2-methoxyethoxy)phenyl]azetidine-1-carboxamide
• 别名: 3-(2,6-dimethylphenoxy)-N-[3-(2-methoxyethoxy)phenyl]azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.974442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6792505
• LogD (pH = 7.4): 3.6792495
• Log P: 3.6792505
• 摩尔折射率: 105.2336 cm^3
• 极化性: 39.99617 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.62
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7