(oxolan-2-ylmethyl)(pyridin-2-ylmethyl){[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine

• ChemBase编号: 770415
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(nn[nH]n1)c1ccc(CN(Cc2ncccc2)CC2OCCC2)cc1
• Canonical SMILES: C1COC(C1)CN(Cc1ccccn1)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C19H22N6O/c1-2-10-20-17(4-1)13-25(14-18-5-3-11-26-18)12-15-6-8-16(9-7-15)19-21-23-24-22-19/h1-2,4,6-10,18H,3,5,11-14H2,(H,21,22,23,24)
• InChIKey: OIHGXUCCIRGKDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (oxolan-2-ylmethyl)(pyridin-2-ylmethyl){[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• IUPAC传统名: (oxolan-2-ylmethyl)(pyridin-2-ylmethyl){[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• 别名: (pyridin-2-ylmethyl)(tetrahydrofuran-2-ylmethyl)[4-(2H-tetrazol-5-yl)benzyl]amine

理论计算性质

JChem

• Acid pKa: 7.4843388
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5485693
• LogD (pH = 7.4): 2.5341177
• Log P: 2.5592895
• 摩尔折射率: 112.1511 cm^3
• 极化性: 38.727764 Å^3
• 极化表面积: 79.82 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: 1
• Log P: 2.38
• LOG S: -1.48
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 7