N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 585950
• 分子式: C18H22N8O2
• 平均质量: 382.41968
• 单一同位素质量: 382.18657198
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCc1nc(no1)Cc1ccccc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H22N8O2/c27-17(13-26-16(21-23-24-26)12-25-8-4-5-9-25)19-11-18-20-15(22-28-18)10-14-6-2-1-3-7-14/h1-3,6-7H,4-5,8-13H2,(H,19,27)
• InChIKey: SLPJEKOWYNIADG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.102181
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.107511595
• LogD (pH = 7.4): 0.7527084
• Log P: 0.7888287
• 摩尔折射率: 115.6508 cm^3
• 极化性: 38.258297 Å^3
• 极化表面积: 114.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.53
• 极化表面积: 114.86 Å^2
• 可自由旋转的化学键: 8