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

• ChemBase编号: 371798
• 分子式: C19H25N7O3
• 平均质量: 399.4469
• 单一同位素质量: 399.2018877
• SMILES: c1(n(nnn1)CC(=O)NC1CC(=O)N(C1)C)C(N1CCOCC1)c1ccccc1
• Canonical SMILES: O=C(Cn1nnnc1C(c1ccccc1)N1CCOCC1)NC1CC(=O)N(C1)C
• InChI: InChI=1S/C19H25N7O3/c1-24-12-15(11-17(24)28)20-16(27)13-26-19(21-22-23-26)18(14-5-3-2-4-6-14)25-7-9-29-10-8-25/h2-6,15,18H,7-13H2,1H3,(H,20,27)
• InChIKey: ATJJBFJCHAVDOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.892927
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7961196
• LogD (pH = 7.4): -0.7766853
• Log P: -0.7764317
• 摩尔折射率: 117.741 cm^3
• 极化性: 40.32899 Å^3
• 极化表面积: 105.48 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: 8
• 质子供体: 1
• Log P: 0.46
• LOG S: -0.07
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 6