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

• ChemBase编号: 858945
• 分子式: C15H22N6O2S
• 平均质量: 350.43918
• 单一同位素质量: 350.15249497
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)NC(Cc1cscc1)C
• Canonical SMILES: CC(Cc1cscc1)NC(=O)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C15H22N6O2S/c1-12(8-13-2-7-24-11-13)16-15(22)10-21-14(17-18-19-21)9-20-3-5-23-6-4-20/h2,7,11-12H,3-6,8-10H2,1H3,(H,16,22)
• InChIKey: AGMMCXPNTCOBIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.885383
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2386938
• LogD (pH = 7.4): 0.25345108
• Log P: 0.25364253
• 摩尔折射率: 104.1745 cm^3
• 极化性: 34.833843 Å^3
• 极化表面积: 85.17 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: 1
• Log P: 0.32
• LOG S: -1.29
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7