N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide

• ChemBase编号: 565893
• 分子式: C16H24N8O3
• 平均质量: 376.41356
• 单一同位素质量: 376.19713667
• SMILES: c1(n(nnn1)CCC(=O)NCc1nc(on1)C1CCC1)CN1CCOCC1
• Canonical SMILES: O=C(CCn1nnnc1CN1CCOCC1)NCc1noc(n1)C1CCC1
• InChI: InChI=1S/C16H24N8O3/c25-15(17-10-13-18-16(27-20-13)12-2-1-3-12)4-5-24-14(19-21-22-24)11-23-6-8-26-9-7-23/h12H,1-11H2,(H,17,25)
• InChIKey: UPIBDOSPHLJBGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.5996275
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.41038454
• LogD (pH = 7.4): -0.3594294
• Log P: -0.35873696
• 摩尔折射率: 109.162 cm^3
• 极化性: 36.09822 Å^3
• 极化表面积: 124.09 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: 9
• 质子供体: 1
• Log P: -1.27
• LOG S: -2.17
• 极化表面积: 124.09 Å^2
• 可自由旋转的化学键: 8