2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-{[(1,3-thiazol-2-yl)carbamoyl]methyl}acetamide

• ChemBase编号: 365320
• 分子式: C13H18N8O3S
• 平均质量: 366.39882
• 单一同位素质量: 366.12225748
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)NCC(=O)Nc1nccs1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCOCC1)NCC(=O)Nc1nccs1
• InChI: InChI=1S/C13H18N8O3S/c22-11(16-13-14-1-6-25-13)7-15-12(23)9-21-10(17-18-19-21)8-20-2-4-24-5-3-20/h1,6H,2-5,7-9H2,(H,15,23)(H,14,16,22)
• InChIKey: UYEHFMOWWLJUGX-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-{[(1,3-thiazol-2-yl)carbamoyl]methyl}acetamide
• IUPAC传统名: 2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-{[(1,3-thiazol-2-yl)carbamoyl]methyl}acetamide
• 别名: N~2~-{[5-(morpholin-4-ylmethyl)-1H-tetrazol-1-yl]acetyl}-N~1~-1,3-thiazol-2-ylglycinamide

理论计算性质

JChem

• Acid pKa: 10.581094
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.716134
• LogD (pH = 7.4): -1.7016428
• Log P: -1.7011808
• 摩尔折射率: 102.3259 cm^3
• 极化性: 33.49944 Å^3
• 极化表面积: 127.16 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: 8
• 质子供体: 2
• Log P: -0.9
• LOG S: -2.41
• 极化表面积: 127.16 Å^2
• 可自由旋转的化学键: 7