ethyl 2-{N-methyl-1-[3-(3-phenylphenyl)-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]formamido}acetate

• ChemBase编号: 752329
• 分子式: C25H23N5O3
• 平均质量: 441.48182
• 单一同位素质量: 441.18008962
• SMILES: n1(nnnc1)c1cc(C(=O)N(CC(=O)OCC)C)cc(c1)c1cc(c2ccccc2)ccc1
• Canonical SMILES: CCOC(=O)CN(C(=O)c1cc(cc(c1)n1cnnn1)c1cccc(c1)c1ccccc1)C
• InChI: InChI=1S/C25H23N5O3/c1-3-33-24(31)16-29(2)25(32)22-13-21(14-23(15-22)30-17-26-27-28-30)20-11-7-10-19(12-20)18-8-5-4-6-9-18/h4-15,17H,3,16H2,1-2H3
• InChIKey: ZCCJIEZNGROQEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{N-methyl-1-[3-(3-phenylphenyl)-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]formamido}acetate
• IUPAC传统名: ethyl 2-{N-methyl-1-[3-(3-phenylphenyl)-5-(1,2,3,4-tetrazol-1-yl)phenyl]formamido}acetate
• 别名: ethyl N-methyl-N-{[5-(1H-tetrazol-1-yl)-1,1':3',1''-terphenyl-3-yl]carbonyl}glycinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5837986
• LogD (pH = 7.4): 3.5837986
• Log P: 3.5837986
• 摩尔折射率: 127.7394 cm^3
• 极化性: 50.376163 Å^3
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.39
• LOG S: -5.92
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 6