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

• ChemBase编号: 597297
• 分子式: C17H27N5O2S
• 平均质量: 365.49358
• 单一同位素质量: 365.18854613
• SMILES: c1(n(nnn1)CCOC)C1CN(Cc2sc(cc2)CC(C)C)CCO1
• Canonical SMILES: COCCn1nnnc1C1OCCN(C1)Cc1ccc(s1)CC(C)C
• InChI: InChI=1S/C17H27N5O2S/c1-13(2)10-14-4-5-15(25-14)11-21-6-9-24-16(12-21)17-18-19-20-22(17)7-8-23-3/h4-5,13,16H,6-12H2,1-3H3
• InChIKey: QOLXJTCIWAGVKV-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-{[5-(2-methylpropyl)thiophen-2-yl]methyl}morpholine
• IUPAC传统名: 2-[1-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]-4-{[5-(2-methylpropyl)thiophen-2-yl]methyl}morpholine
• 别名: 4-[(5-isobutyl-2-thienyl)methyl]-2-[1-(2-methoxyethyl)-1H-tetrazol-5-yl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5261556
• LogD (pH = 7.4): 2.6900473
• Log P: 2.773127
• 摩尔折射率: 111.5 cm^3
• 极化性: 37.79849 Å^3
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.5
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 8