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

• ChemBase编号: 558741
• 分子式: C18H27N7O3
• 平均质量: 389.45208
• 单一同位素质量: 389.21753776
• SMILES: c1(C2N(C(=O)CCn3c(nnn3)CN3CCOCC3)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C18H27N7O3/c1-13-18(14(2)28-20-13)15-4-3-6-24(15)17(26)5-7-25-16(19-21-22-25)12-23-8-10-27-11-9-23/h15H,3-12H2,1-2H3
• InChIKey: QSVLKXHUVXJBFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.6619886
• LogD (pH = 7.4): -0.61099577
• Log P: -0.6103054
• 摩尔折射率: 115.8854 cm^3
• 极化性: 38.670715 Å^3
• 极化表面积: 102.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 7

Provided by Chembridge

• 质子供体: 0
• Log P: -0.32
• LOG S: -3.08
• 极化表面积: 102.41 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 8