4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[1-(thiophen-3-yl)propan-2-yl]butanamide

• ChemBase编号: 435059
• 分子式: C17H26N6O2S
• 平均质量: 378.49234
• 单一同位素质量: 378.1837951
• SMILES: c1(n(nnn1)CCCC(=O)NC(Cc1cscc1)C)CN1CCOCC1
• Canonical SMILES: CC(Cc1cscc1)NC(=O)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C17H26N6O2S/c1-14(11-15-4-10-26-13-15)18-17(24)3-2-5-23-16(19-20-21-23)12-22-6-8-25-9-7-22/h4,10,13-14H,2-3,5-9,11-12H2,1H3,(H,18,24)
• InChIKey: DEOZAGNOESDADL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[1-(thiophen-3-yl)propan-2-yl]butanamide
• IUPAC传统名: 4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[1-(thiophen-3-yl)propan-2-yl]butanamide
• 别名: N-[1-methyl-2-(3-thienyl)ethyl]-4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]butanamide

理论计算性质

JChem

• Acid pKa: 15.24785
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.73105794
• LogD (pH = 7.4): 0.77867436
• Log P: 0.7793165
• 摩尔折射率: 113.6289 cm^3
• 极化性: 38.494644 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.03
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 9