4-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholine

• ChemBase编号: 584681
• 分子式: C15H22N6O3S
• 平均质量: 366.43858
• 单一同位素质量: 366.14740959
• SMILES: c1(C(=O)N2CC(c3n(nnn3)CCOC)OCC2)c(nc(s1)C)CC
• Canonical SMILES: COCCn1nnnc1C1OCCN(C1)C(=O)c1sc(nc1CC)C
• InChI: InChI=1S/C15H22N6O3S/c1-4-11-13(25-10(2)16-11)15(22)20-5-8-24-12(9-20)14-17-18-19-21(14)6-7-23-3/h12H,4-9H2,1-3H3
• InChIKey: ZHNAELJMYUDIHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholine
• IUPAC传统名: 4-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-2-[1-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]morpholine
• 别名: 4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)carbonyl]-2-[1-(2-methoxyethyl)-1H-tetrazol-5-yl]morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.14095074
• LogD (pH = 7.4): 0.14102602
• Log P: 0.14102697
• 摩尔折射率: 104.8609 cm^3
• 极化性: 34.632366 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

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -1.09
• LOG S: -2.25
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 6