1-(furan-2-ylmethyl)-4-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-1,4-diazepan-6-ol

• ChemBase编号: 457611
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(n(nnn1)c1ccccc1)N1CC(CN(Cc2occc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1nnnn1c1ccccc1)Cc1ccco1
• InChI: InChI=1S/C17H20N6O2/c24-15-11-21(13-16-7-4-10-25-16)8-9-22(12-15)17-18-19-20-23(17)14-5-2-1-3-6-14/h1-7,10,15,24H,8-9,11-13H2
• InChIKey: RQBBHHUUEQPHJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-4-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-(furan-2-ylmethyl)-4-(1-phenyl-1,2,3,4-tetrazol-5-yl)-1,4-diazepan-6-ol
• 别名: 1-(2-furylmethyl)-4-(1-phenyl-1H-tetrazol-5-yl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496394
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.27871892
• LogD (pH = 7.4): 1.3943887
• Log P: 1.8044684
• 摩尔折射率: 95.9109 cm^3
• 极化性: 35.726315 Å^3
• 极化表面积: 83.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.95
• LOG S: -1.49
• 极化表面积: 83.45 Å^2
• 可自由旋转的化学键: 4