N-(2-hydroxy-2-phenylethyl)-N-methyl-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 487912
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N(CC(c1ccccc1)O)C
• Canonical SMILES: O=C(N(CC(c1ccccc1)O)C)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C17H24N6O3/c1-21(11-15(24)14-5-3-2-4-6-14)17(25)13-23-16(18-19-20-23)12-22-7-9-26-10-8-22/h2-6,15,24H,7-13H2,1H3
• InChIKey: LCMSKPALSAYBJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-2-phenylethyl)-N-methyl-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-(2-hydroxy-2-phenylethyl)-N-methyl-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-(2-hydroxy-2-phenylethyl)-N-methyl-2-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.093093
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.653643
• LogD (pH = 7.4): -0.63888603
• Log P: -0.6386945
• 摩尔折射率: 108.7541 cm^3
• 极化性: 36.767914 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: 8
• 质子供体: 1
• Log P: 0.06
• LOG S: -0.74
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 7