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

• ChemBase编号: 554990
• 分子式: C17H18N2O2
• 平均质量: 282.33702
• 单一同位素质量: 282.13682783
• SMILES: N1(C(=O)c2ccncc2)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: Cc1cccc(c1OC1CN(C1)C(=O)c1ccncc1)C
• InChI: InChI=1S/C17H18N2O2/c1-12-4-3-5-13(2)16(12)21-15-10-19(11-15)17(20)14-6-8-18-9-7-14/h3-9,15H,10-11H2,1-2H3
• InChIKey: IOWQHMMQLIQUBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.609891
• LogD (pH = 7.4): 2.6126647
• Log P: 2.6127002
• 摩尔折射率: 81.1087 cm^3
• 极化性: 30.858494 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: 1.38
• LOG S: -2.44
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3