N-(3-cyano-4-methylphenyl)-3-(3-ethylphenoxy)azetidine-1-carboxamide

• ChemBase编号: 517954
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: N1(C(=O)Nc2cc(C#N)c(cc2)C)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)Nc1ccc(c(c1)C#N)C
• InChI: InChI=1S/C20H21N3O2/c1-3-15-5-4-6-18(9-15)25-19-12-23(13-19)20(24)22-17-8-7-14(2)16(10-17)11-21/h4-10,19H,3,12-13H2,1-2H3,(H,22,24)
• InChIKey: JNNSNTGGCZUENA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyano-4-methylphenyl)-3-(3-ethylphenoxy)azetidine-1-carboxamide
• IUPAC传统名: N-(3-cyano-4-methylphenyl)-3-(3-ethylphenoxy)azetidine-1-carboxamide
• 别名: N-(3-cyano-4-methylphenyl)-3-(3-ethylphenoxy)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.415116
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.184562
• LogD (pH = 7.4): 4.1845617
• Log P: 4.184562
• 摩尔折射率: 98.0495 cm^3
• 极化性: 36.767452 Å^3
• 极化表面积: 65.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.75
• LOG S: -5.11
• 极化表面积: 65.36 Å^2
• 可自由旋转的化学键: 4