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

• ChemBase编号: 635116
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: c1(n(nnn1)CC(=O)N(CCO)C)C(N1CCOCC1)c1ccccc1
• Canonical SMILES: OCCN(C(=O)Cn1nnnc1C(c1ccccc1)N1CCOCC1)C
• InChI: InChI=1S/C17H24N6O3/c1-21(7-10-24)15(25)13-23-17(18-19-20-23)16(14-5-3-2-4-6-14)22-8-11-26-12-9-22/h2-6,16,24H,7-13H2,1H3
• InChIKey: NZAODOYNQGDAAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574766
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5061929
• LogD (pH = 7.4): -0.4867588
• Log P: -0.4865053
• 摩尔折射率: 108.8292 cm^3
• 极化性: 36.768234 Å^3
• 极化表面积: 96.61 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: 7
• 质子供体: 1
• Log P: -0.14
• LOG S: -3.02
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 7