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

• ChemBase编号: 518304
• 分子式: C14H21N7O2S
• 平均质量: 351.42724
• 单一同位素质量: 351.14774395
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)NC(c1nccs1)CC
• Canonical SMILES: CCC(c1nccs1)NC(=O)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C14H21N7O2S/c1-2-11(14-15-3-8-24-14)16-13(22)10-21-12(17-18-19-21)9-20-4-6-23-7-5-20/h3,8,11H,2,4-7,9-10H2,1H3,(H,16,22)
• InChIKey: UPTIRCWNYYNUQF-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-(1,3-thiazol-2-yl)propyl]acetamide
• IUPAC传统名: 2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[1-(1,3-thiazol-2-yl)propyl]acetamide
• 别名: 2-[5-(morpholin-4-ylmethyl)-1H-tetrazol-1-yl]-N-[1-(1,3-thiazol-2-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.154383
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.42390546
• LogD (pH = 7.4): -0.4089901
• Log P: -0.40878978
• 摩尔折射率: 101.4482 cm^3
• 极化性: 34.00685 Å^3
• 极化表面积: 98.06 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: -3.35
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 7