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

• ChemBase编号: 653075
• 分子式: C19H23N7O2S
• 平均质量: 413.49662
• 单一同位素质量: 413.16339401
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)NCCc1nc(cs1)c1ccccc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCOCC1)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C19H23N7O2S/c27-18(13-26-17(22-23-24-26)12-25-8-10-28-11-9-25)20-7-6-19-21-16(14-29-19)15-4-2-1-3-5-15/h1-5,14H,6-13H2,(H,20,27)
• InChIKey: OOXVMXOAVKQHEN-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-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide
• 别名: 2-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.929154
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.7550271
• LogD (pH = 7.4): 0.7698201
• Log P: 0.770012
• 摩尔折射率: 121.8939 cm^3
• 极化性: 43.00042 Å^3
• 极化表面积: 98.06 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: 8
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.72
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 8