N-cyclobutyl-4-{2-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]acetyl}morpholine-2-carboxamide

• ChemBase编号: 429874
• 分子式: C18H21FN6O3
• 平均质量: 388.3961432
• 单一同位素质量: 388.16591678
• SMILES: n1(nc(nn1)c1ccc(cc1)F)CC(=O)N1CC(C(=O)NC2CCC2)OCC1
• Canonical SMILES: O=C(C1OCCN(C1)C(=O)Cn1nnc(n1)c1ccc(cc1)F)NC1CCC1
• InChI: InChI=1S/C18H21FN6O3/c19-13-6-4-12(5-7-13)17-21-23-25(22-17)11-16(26)24-8-9-28-15(10-24)18(27)20-14-2-1-3-14/h4-7,14-15H,1-3,8-11H2,(H,20,27)
• InChIKey: RSRZSSDXJSTQSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-4-{2-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]acetyl}morpholine-2-carboxamide
• IUPAC传统名: N-cyclobutyl-4-{2-[5-(4-fluorophenyl)-1,2,3,4-tetrazol-2-yl]acetyl}morpholine-2-carboxamide
• 别名: N-cyclobutyl-4-{[5-(4-fluorophenyl)-2H-tetrazol-2-yl]acetyl}-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.781174
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.244611
• LogD (pH = 7.4): 1.244611
• Log P: 1.244611
• 摩尔折射率: 119.9883 cm^3
• 极化性: 37.360306 Å^3
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.97
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 5