2-hydroxy-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 857572
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(C(=O)N(C2c3c(CCC2)cccc3)C)cc(n2nnnc2)ccc1O
• Canonical SMILES: CN(C1CCCc2c1cccc2)C(=O)c1cc(ccc1O)n1cnnn1
• InChI: InChI=1S/C19H19N5O2/c1-23(17-8-4-6-13-5-2-3-7-15(13)17)19(26)16-11-14(9-10-18(16)25)24-12-20-21-22-24/h2-3,5,7,9-12,17,25H,4,6,8H2,1H3
• InChIKey: DEUVKBNSCQMGQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: 2-hydroxy-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-5-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: 2-hydroxy-N-methyl-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-5-(1H-tetrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.626157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3680406
• LogD (pH = 7.4): 3.3434725
• Log P: 3.3683634
• 摩尔折射率: 100.64 cm^3
• 极化性: 37.09064 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.96
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3