N-ethyl-2-{6-hydroxy-4-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1,4-diazepan-1-yl}acetamide

• ChemBase编号: 714881
• 分子式: C12H23N7O2
• 平均质量: 297.35672
• 单一同位素质量: 297.19132301
• SMILES: n1n[nH]c(n1)CCN1CC(CN(CC(=O)NCC)CC1)O
• Canonical SMILES: CCNC(=O)CN1CCN(CC(C1)O)CCc1nnn[nH]1
• InChI: InChI=1S/C12H23N7O2/c1-2-13-12(21)9-19-6-5-18(7-10(20)8-19)4-3-11-14-16-17-15-11/h10,20H,2-9H2,1H3,(H,13,21)(H,14,15,16,17)
• InChIKey: VJSIZKWNNFPPEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{6-hydroxy-4-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1,4-diazepan-1-yl}acetamide
• IUPAC传统名: N-ethyl-2-{6-hydroxy-4-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1,4-diazepan-1-yl}acetamide
• 别名: N-ethyl-2-{6-hydroxy-4-[2-(1H-tetrazol-5-yl)ethyl]-1,4-diazepan-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 4.782383
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.0962467
• LogD (pH = 7.4): -3.9257085
• Log P: -4.042727
• 摩尔折射率: 80.4524 cm^3
• 极化性: 29.805614 Å^3
• 极化表面积: 110.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -1.23
• LOG S: -1.63
• 极化表面积: 110.27 Å^2
• 可自由旋转的化学键: 6