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

• ChemBase编号: 322283
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(n(nnn1)CC(=O)NC1CCCC1)C(N1CCOCC1)c1ccccc1
• Canonical SMILES: O=C(Cn1nnnc1C(c1ccccc1)N1CCOCC1)NC1CCCC1
• InChI: InChI=1S/C19H26N6O2/c26-17(20-16-8-4-5-9-16)14-25-19(21-22-23-25)18(15-6-2-1-3-7-15)24-10-12-27-13-11-24/h1-3,6-7,16,18H,4-5,8-14H2,(H,20,26)
• InChIKey: ZAELLNUIZCBHRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-{5-[morpholin-4-yl(phenyl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide
• IUPAC传统名: N-cyclopentyl-2-{5-[morpholin-4-yl(phenyl)methyl]-1,2,3,4-tetrazol-1-yl}acetamide
• 别名: N-cyclopentyl-2-{5-[4-morpholinyl(phenyl)methyl]-1H-tetrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.0523405
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3149346
• LogD (pH = 7.4): 1.3343691
• Log P: 1.3346225
• 摩尔折射率: 114.0534 cm^3
• 极化性: 39.0692 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.07
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6