N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide

• ChemBase编号: 397644
• 分子式: C21H28N8O2
• 平均质量: 424.49942
• 单一同位素质量: 424.23352218
• SMILES: c1(n(nnn1)CCCC(=O)NC(Cn1cncc1)c1ccccc1)CN1CCOCC1
• Canonical SMILES: O=C(NC(c1ccccc1)Cn1cncc1)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C21H28N8O2/c30-21(23-19(15-28-10-8-22-17-28)18-5-2-1-3-6-18)7-4-9-29-20(24-25-26-29)16-27-11-13-31-14-12-27/h1-3,5-6,8,10,17,19H,4,7,9,11-16H2,(H,23,30)
• InChIKey: BFXVFQHWBMRZMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.46336
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.319078
• LogD (pH = 7.4): 0.19294322
• Log P: 0.2603323
• 摩尔折射率: 128.96 cm^3
• 极化性: 44.375256 Å^3
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.25
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 10