2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]acetamide

• ChemBase编号: 643572
• 分子式: C18H29N7O2
• 平均质量: 375.46856
• 单一同位素质量: 375.2382732
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)NCCCc1c(onc1C)C
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCCCC1)NCCCc1c(C)noc1C
• InChI: InChI=1S/C18H29N7O2/c1-14-16(15(2)27-21-14)8-7-9-19-18(26)13-25-17(20-22-23-25)12-24-10-5-3-4-6-11-24/h3-13H2,1-2H3,(H,19,26)
• InChIKey: MEPLBZFEGUPDPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]acetamide
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]acetamide
• 别名: 2-[5-(azepan-1-ylmethyl)-1H-tetrazol-1-yl]-N-[3-(3,5-dimethylisoxazol-4-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.864002
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.50330746
• LogD (pH = 7.4): 0.63306594
• Log P: 0.7101064
• 摩尔折射率: 116.1026 cm^3
• 极化性: 38.65417 Å^3
• 极化表面积: 101.97 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: 7
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.13
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 8