N-cyclopropyl-4-[3-(2-ethylphenoxy)azetidin-1-yl]pyridine-2-carboxamide

• ChemBase编号: 503724
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(c2cc(C(=O)NC3CC3)ncc2)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)c1ccnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C20H23N3O2/c1-2-14-5-3-4-6-19(14)25-17-12-23(13-17)16-9-10-21-18(11-16)20(24)22-15-7-8-15/h3-6,9-11,15,17H,2,7-8,12-13H2,1H3,(H,22,24)
• InChIKey: KYFSCBMNOROMOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.684114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2212358
• LogD (pH = 7.4): 3.278839
• Log P: 3.2796302
• 摩尔折射率: 97.0396 cm^3
• 极化性: 36.871693 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.22
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6