N-({4-hydroxy-1-[2-(1H-1,2,4-triazol-1-yl)acetyl]azepan-4-yl}methyl)-3-methylbenzamide

• ChemBase编号: 586111
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: C(=O)(Cn1ncnc1)N1CCC(CNC(=O)c2cc(ccc2)C)(O)CCC1
• Canonical SMILES: Cc1cccc(c1)C(=O)NCC1(O)CCCN(CC1)C(=O)Cn1ncnc1
• InChI: InChI=1S/C19H25N5O3/c1-15-4-2-5-16(10-15)18(26)21-12-19(27)6-3-8-23(9-7-19)17(25)11-24-14-20-13-22-24/h2,4-5,10,13-14,27H,3,6-9,11-12H2,1H3,(H,21,26)
• InChIKey: LRGGHFKODDEKSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-hydroxy-1-[2-(1H-1,2,4-triazol-1-yl)acetyl]azepan-4-yl}methyl)-3-methylbenzamide
• IUPAC传统名: N-({4-hydroxy-1-[2-(1,2,4-triazol-1-yl)acetyl]azepan-4-yl}methyl)-3-methylbenzamide
• 别名: N-{[4-hydroxy-1-(1H-1,2,4-triazol-1-ylacetyl)-4-azepanyl]methyl}-3-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.276778
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.018576236
• LogD (pH = 7.4): -0.01837398
• Log P: -0.018371342
• 摩尔折射率: 113.1995 cm^3
• 极化性: 38.16459 Å^3
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.21
• LOG S: -3.04
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 5