N-[3-({[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]carbamoyl}methoxy)phenyl]propanamide

• ChemBase编号: 453574
• 分子式: C18H18N6O3
• 平均质量: 366.37392
• 单一同位素质量: 366.14403847
• SMILES: c1(nnn[nH]1)c1c(NC(=O)COc2cc(NC(=O)CC)ccc2)cccc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)Nc1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C18H18N6O3/c1-2-16(25)19-12-6-5-7-13(10-12)27-11-17(26)20-15-9-4-3-8-14(15)18-21-23-24-22-18/h3-10H,2,11H2,1H3,(H,19,25)(H,20,26)(H,21,22,23,24)
• InChIKey: FPGSJTBIGWWLMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]carbamoyl}methoxy)phenyl]propanamide
• IUPAC传统名: N-[3-({[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]carbamoyl}methoxy)phenyl]propanamide
• 别名: N-[3-(2-oxo-2-{[2-(1H-tetrazol-5-yl)phenyl]amino}ethoxy)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 4.160953
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.77390873
• LogD (pH = 7.4): 0.34478655
• Log P: 1.946666
• 摩尔折射率: 113.7352 cm^3
• 极化性: 37.565388 Å^3
• 极化表面积: 121.89 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: 6
• 质子供体: 3
• Log P: 0.2
• LOG S: -3.36
• 极化表面积: 121.89 Å^2
• 可自由旋转的化学键: 7