4-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide

• ChemBase编号: 407739
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(c2cc(C(=O)NCCO)ncc2)CC(Oc2c(cccc2C)C)C1
• Canonical SMILES: OCCNC(=O)c1nccc(c1)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C19H23N3O3/c1-13-4-3-5-14(2)18(13)25-16-11-22(12-16)15-6-7-20-17(10-15)19(24)21-8-9-23/h3-7,10,16,23H,8-9,11-12H2,1-2H3,(H,21,24)
• InChIKey: RNUNVYJJELHTEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide
• 别名: 4-[3-(2,6-dimethylphenoxy)-1-azetidinyl]-N-(2-hydroxyethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.512177
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1340451
• LogD (pH = 7.4): 2.1920192
• Log P: 2.1928165
• 摩尔折射率: 96.5609 cm^3
• 极化性: 36.31351 Å^3
• 极化表面积: 74.69 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: 4
• 质子供体: 2
• Log P: -0.28
• LOG S: -2.76
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6