N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 622906
• 分子式: C16H19N7O3
• 平均质量: 357.36716
• 单一同位素质量: 357.1549375
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCc1cc(on1)c1occc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C16H19N7O3/c24-16(11-23-15(18-20-21-23)10-22-5-1-2-6-22)17-9-12-8-14(26-19-12)13-4-3-7-25-13/h3-4,7-8H,1-2,5-6,9-11H2,(H,17,24)
• InChIKey: KLVWBXCCEJEOKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-{[5-(2-furyl)isoxazol-3-yl]methyl}-2-[5-(pyrrolidin-1-ylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.7096405
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4303281
• LogD (pH = 7.4): -0.5703581
• Log P: -0.53424734
• 摩尔折射率: 104.6858 cm^3
• 极化性: 35.607494 Å^3
• 极化表面积: 115.11 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: 8
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.97
• 极化表面积: 115.11 Å^2
• 可自由旋转的化学键: 7