N-[2-(3-methoxyphenyl)ethyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 647841
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCNC(=O)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C17H24N6O2/c1-25-15-6-4-5-14(11-15)7-8-18-17(24)13-23-16(19-20-21-23)12-22-9-2-3-10-22/h4-6,11H,2-3,7-10,12-13H2,1H3,(H,18,24)
• InChIKey: NIAKAKBMQMARJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)ethyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)ethyl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-[2-(3-methoxyphenyl)ethyl]-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.052066
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3728286
• LogD (pH = 7.4): 0.4871434
• Log P: 0.5232522
• 摩尔折射率: 107.5796 cm^3
• 极化性: 36.105015 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.0
• LOG S: -1.94
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7