3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-4-methylpyridine

• ChemBase编号: 422977
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: N1(C(=O)c2c(ccnc2)C)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: Cc1cccc(c1OC1CN(C1)C(=O)c1cnccc1C)C
• InChI: InChI=1S/C18H20N2O2/c1-12-7-8-19-9-16(12)18(21)20-10-15(11-20)22-17-13(2)5-4-6-14(17)3/h4-9,15H,10-11H2,1-3H3
• InChIKey: LTNWJCGRELWGKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-4-methylpyridine
• IUPAC传统名: 3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-4-methylpyridine
• 别名: 3-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}-4-methylpyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0797694
• LogD (pH = 7.4): 3.1254983
• Log P: 3.1261218
• 摩尔折射率: 86.1499 cm^3
• 极化性: 32.62305 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.01
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3