N-(4-cyano-2-ethylphenyl)-3-{[3-(hydroxymethyl)morpholin-4-yl]methyl}benzamide

• ChemBase编号: 417948
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(COCC1)CO)Cc1cc(C(=O)Nc2c(cc(C#N)cc2)CC)ccc1
• Canonical SMILES: OCC1COCCN1Cc1cccc(c1)C(=O)Nc1ccc(cc1CC)C#N
• InChI: InChI=1S/C22H25N3O3/c1-2-18-10-16(12-23)6-7-21(18)24-22(27)19-5-3-4-17(11-19)13-25-8-9-28-15-20(25)14-26/h3-7,10-11,20,26H,2,8-9,13-15H2,1H3,(H,24,27)
• InChIKey: PBSHDIAQMXTORW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-cyano-2-ethylphenyl)-3-{[3-(hydroxymethyl)morpholin-4-yl]methyl}benzamide
• IUPAC传统名: N-(4-cyano-2-ethylphenyl)-3-{[3-(hydroxymethyl)morpholin-4-yl]methyl}benzamide
• 别名: N-(4-cyano-2-ethylphenyl)-3-{[3-(hydroxymethyl)morpholin-4-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.717705
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4040601
• LogD (pH = 7.4): 2.957271
• Log P: 2.9717782
• 摩尔折射率: 110.535 cm^3
• 极化性: 41.525105 Å^3
• 极化表面积: 85.59 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: 5
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.9
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6