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

• ChemBase编号: 509390
• 分子式: C15H22N6O3S
• 平均质量: 366.43858
• 单一同位素质量: 366.14740959
• SMILES: c1(n(nnn1)CCOC)C1CN(C(=O)CCc2c(ncs2)C)CCO1
• Canonical SMILES: COCCn1nnnc1C1OCCN(C1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C15H22N6O3S/c1-11-13(25-10-16-11)3-4-14(22)20-5-8-24-12(9-20)15-17-18-19-21(15)6-7-23-2/h10,12H,3-9H2,1-2H3
• InChIKey: WNLMXBNRISUQPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.25817293
• LogD (pH = 7.4): -0.25784376
• Log P: -0.25783956
• 摩尔折射率: 104.5997 cm^3
• 极化性: 34.892975 Å^3
• 极化表面积: 95.26 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: 7
• 质子供体: 0
• Log P: -0.28
• LOG S: -2.94
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 7