N-methyl-4-{1-[(4-phenylphenyl)methyl]-1H-1,2,3,4-tetrazol-5-yl}morpholine-2-carboxamide

• ChemBase编号: 724932
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(n(nnn1)Cc1ccc(c2ccccc2)cc1)N1CC(C(=O)NC)OCC1
• Canonical SMILES: CNC(=O)C1OCCN(C1)c1nnnn1Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C20H22N6O2/c1-21-19(27)18-14-25(11-12-28-18)20-22-23-24-26(20)13-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-10,18H,11-14H2,1H3,(H,21,27)
• InChIKey: BGQTYWNPPWYGAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{1-[(4-phenylphenyl)methyl]-1H-1,2,3,4-tetrazol-5-yl}morpholine-2-carboxamide
• IUPAC传统名: N-methyl-4-{1-[(4-phenylphenyl)methyl]-1,2,3,4-tetrazol-5-yl}morpholine-2-carboxamide
• 别名: 4-[1-(4-biphenylylmethyl)-1H-tetrazol-5-yl]-N-methyl-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.705348
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4048762
• LogD (pH = 7.4): 2.4048767
• Log P: 2.4048767
• 摩尔折射率: 118.8086 cm^3
• 极化性: 41.038223 Å^3
• 极化表面积: 85.17 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: 1
• Log P: 0.7
• LOG S: -2.56
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5