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

• ChemBase编号: 337793
• 分子式: C23H28N6O2
• 平均质量: 420.50742
• 单一同位素质量: 420.22737417
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)NCCC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCOCC1)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H28N6O2/c30-23(18-29-22(25-26-27-29)17-28-13-15-31-16-14-28)24-12-11-21(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,21H,11-18H2,(H,24,30)
• InChIKey: PGWLYAZNCGYKFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.261402
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9070686
• LogD (pH = 7.4): 1.9218259
• Log P: 1.9220173
• 摩尔折射率: 131.8945 cm^3
• 极化性: 45.691757 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.17
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 9