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

• ChemBase编号: 758177
• 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)ccn2)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)c1nccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C20H23N3O2/c1-2-14-4-3-5-17(10-14)25-18-12-23(13-18)19-11-15(8-9-21-19)20(24)22-16-6-7-16/h3-5,8-11,16,18H,2,6-7,12-13H2,1H3,(H,22,24)
• InChIKey: PBGVOJMSKSSVKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.407148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4339983
• LogD (pH = 7.4): 3.4875076
• Log P: 3.4882374
• 摩尔折射率: 97.7251 cm^3
• 极化性: 36.8697 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: 0.54
• LOG S: -2.12
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6