1-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one

• ChemBase编号: 608033
• 分子式: C18H27N7O3
• 平均质量: 389.45208
• 单一同位素质量: 389.21753776
• SMILES: c1(n(nnn1)CCCC(=O)N1C(c2noc(c2)C)CCC1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCCC1c1noc(c1)C)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C18H27N7O3/c1-14-12-15(20-28-14)16-4-2-6-24(16)18(26)5-3-7-25-17(19-21-22-25)13-23-8-10-27-11-9-23/h12,16H,2-11,13H2,1H3
• InChIKey: VCYYDUWYZXPLRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one
• IUPAC传统名: 1-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butan-1-one
• 别名: 4-[(1-{4-[2-(5-methylisoxazol-3-yl)pyrrolidin-1-yl]-4-oxobutyl}-1H-tetrazol-5-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.26761293
• LogD (pH = 7.4): -0.21999542
• Log P: -0.21935327
• 摩尔折射率: 115.6018 cm^3
• 极化性: 38.747272 Å^3
• 极化表面积: 102.41 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: 0
• Log P: -0.57
• LOG S: -2.86
• 极化表面积: 102.41 Å^2
• 可自由旋转的化学键: 7