N-(cyclohex-1-en-1-ylmethyl)-2-{4-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanoyl]morpholin-3-yl}acetamide

• ChemBase编号: 423229
• 分子式: C18H28N6O3
• 平均质量: 376.45332
• 单一同位素质量: 376.22228879
• SMILES: n1nn(c(n1)C)CCC(=O)N1C(CC(=O)NCC2=CCCCC2)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)CCn1nnnc1C)NCC1=CCCCC1
• InChI: InChI=1S/C18H28N6O3/c1-14-20-21-22-24(14)8-7-18(26)23-9-10-27-13-16(23)11-17(25)19-12-15-5-3-2-4-6-15/h5,16H,2-4,6-13H2,1H3,(H,19,25)
• InChIKey: AOPGMWHYDGETEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-2-{4-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanoyl]morpholin-3-yl}acetamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-2-{4-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propanoyl]morpholin-3-yl}acetamide
• 别名: N-(1-cyclohexen-1-ylmethyl)-2-{4-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.211501
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.40916505
• LogD (pH = 7.4): -0.4091644
• Log P: -0.40916437
• 摩尔折射率: 113.1405 cm^3
• 极化性: 38.11127 Å^3
• 极化表面积: 102.24 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: 6
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.52
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 7