2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}morpholine

• ChemBase编号: 317427
• 分子式: C16H25N7O2S
• 平均质量: 379.4804
• 单一同位素质量: 379.17904408
• SMILES: c1(n(nnn1)CCOC)C1CN(Cc2sc(nc2)N2CCCC2)CCO1
• Canonical SMILES: COCCn1nnnc1C1OCCN(C1)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C16H25N7O2S/c1-24-8-7-23-15(18-19-20-23)14-12-21(6-9-25-14)11-13-10-17-16(26-13)22-4-2-3-5-22/h10,14H,2-9,11-12H2,1H3
• InChIKey: DPKFDJNHYZBJMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.4354256
• LogD (pH = 7.4): 1.0119139
• Log P: 1.0275519
• 摩尔折射率: 112.3156 cm^3
• 极化性: 37.47496 Å^3
• 极化表面积: 81.43 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: -1.1
• LOG S: -1.33
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 7