N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase编号: 754541
• 分子式: C18H18ClN5O2
• 平均质量: 371.82082
• 单一同位素质量: 371.11490252
• SMILES: c1(nnn[nH]1)c1c(C(=O)N(Cc2ccc(Cl)cc2)CCCO)cccc1
• Canonical SMILES: OCCCN(C(=O)c1ccccc1c1[nH]nnn1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H18ClN5O2/c19-14-8-6-13(7-9-14)12-24(10-3-11-25)18(26)16-5-2-1-4-15(16)17-20-22-23-21-17/h1-2,4-9,25H,3,10-12H2,(H,20,21,22,23)
• InChIKey: ZTVKHZFMAOQJHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC传统名: N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• 别名: N-(4-chlorobenzyl)-N-(3-hydroxypropyl)-2-(1H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 4.1331625
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0606806
• LogD (pH = 7.4): 0.6476998
• Log P: 2.2501738
• 摩尔折射率: 112.8671 cm^3
• 极化性: 37.96636 Å^3
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.27
• LOG S: -3.0
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 7