1-{2-[2-(2-methoxyethyl)-2H-1,2,3,4-tetrazol-5-yl]morpholin-4-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 528822
• 分子式: C14H20N6O3S
• 平均质量: 352.412
• 单一同位素质量: 352.13175953
• SMILES: c1(nn(nn1)CCOC)C1CN(C(=O)Cc2nc(sc2)C)CCO1
• Canonical SMILES: COCCn1nnc(n1)C1OCCN(C1)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C14H20N6O3S/c1-10-15-11(9-24-10)7-13(21)19-3-6-23-12(8-19)14-16-18-20(17-14)4-5-22-2/h9,12H,3-8H2,1-2H3
• InChIKey: NEGVDZJRJSRDJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(2-methoxyethyl)-2H-1,2,3,4-tetrazol-5-yl]morpholin-4-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-{2-[2-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]morpholin-4-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: 2-[2-(2-methoxyethyl)-2H-tetrazol-5-yl]-4-[(2-methyl-1,3-thiazol-4-yl)acetyl]morpholine

理论计算性质

Provided by Chembridge

• LOG S: -2.64
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 0
• Log P: -0.51

JChem

• 摩尔折射率: 99.412 cm^3
• 极化性: 33.063972 Å^3
• 极化表面积: 95.26 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
• 质子供体: 0
• LogD (pH = 5.5): 0.29539827
• LogD (pH = 7.4): 0.29675022
• Log P: 0.29676747