3-methoxy-1-{2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholin-4-yl}-2,2-dimethylpropan-1-one

• ChemBase编号: 741870
• 分子式: C14H25N5O4
• 平均质量: 327.3794
• 单一同位素质量: 327.19065431
• SMILES: c1(n(nnn1)CCOC)C1CN(C(=O)C(COC)(C)C)CCO1
• Canonical SMILES: COCCn1nnnc1C1OCCN(C1)C(=O)C(COC)(C)C
• InChI: InChI=1S/C14H25N5O4/c1-14(2,10-22-4)13(20)18-5-8-23-11(9-18)12-15-16-17-19(12)6-7-21-3/h11H,5-10H2,1-4H3
• InChIKey: YIAXPUYJRADDGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholin-4-yl}-2,2-dimethylpropan-1-one
• IUPAC传统名: 3-methoxy-1-{2-[1-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]morpholin-4-yl}-2,2-dimethylpropan-1-one
• 别名: 4-(3-methoxy-2,2-dimethylpropanoyl)-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): -0.2974588
• LogD (pH = 7.4): -0.29745865
• Log P: -0.29745865
• 摩尔折射率: 95.7671 cm^3
• 极化性: 31.948011 Å^3
• 极化表面积: 91.6 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: -0.47
• LOG S: -2.5
• 极化表面积: 91.6 Å^2
• 可自由旋转的化学键: 7