N-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 543843
• 分子式: C17H21N7O2S
• 平均质量: 387.45934
• 单一同位素质量: 387.14774395
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCc1nc(oc1C)c1sccc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C17H21N7O2S/c1-12-13(19-17(26-12)14-5-4-8-27-14)9-18-16(25)11-24-15(20-21-22-24)10-23-6-2-3-7-23/h4-5,8H,2-3,6-7,9-11H2,1H3,(H,18,25)
• InChIKey: RYDIYMWWWQBRJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.923284
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.47897667
• LogD (pH = 7.4): 0.38099512
• Log P: 0.41710517
• 摩尔折射率: 123.6898 cm^3
• 极化性: 38.497227 Å^3
• 极化表面积: 101.97 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: 1
• Log P: 0.99
• LOG S: -2.78
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 7