1-(1-benzofuran-2-ylmethyl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1,4-diazepan-6-ol

• ChemBase编号: 713958
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: n1n[nH]c(n1)CCN1CC(CN(Cc2oc3c(c2)cccc3)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)Cc1cc2c(o1)cccc2)CCc1nnn[nH]1
• InChI: InChI=1S/C17H22N6O2/c24-14-10-22(6-5-17-18-20-21-19-17)7-8-23(11-14)12-15-9-13-3-1-2-4-16(13)25-15/h1-4,9,14,24H,5-8,10-12H2,(H,18,19,20,21)
• InChIKey: UISUTAGNMIYPAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzofuran-2-ylmethyl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1,4-diazepan-6-ol
• IUPAC传统名: 1-(1-benzofuran-2-ylmethyl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1,4-diazepan-6-ol
• 别名: 1-(1-benzofuran-2-ylmethyl)-4-[2-(1H-tetrazol-5-yl)ethyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 5.00006
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6233397
• LogD (pH = 7.4): -1.4769931
• Log P: -1.496105
• 摩尔折射率: 96.2315 cm^3
• 极化性: 36.957855 Å^3
• 极化表面积: 94.31 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: 7
• 质子供体: 2
• Log P: 0.51
• LOG S: -1.12
• 极化表面积: 94.31 Å^2
• 可自由旋转的化学键: 5