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

• ChemBase编号: 697272
• 分子式: C16H28N6O2
• 平均质量: 336.43252
• 单一同位素质量: 336.22737417
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N(CCC1CCOCC1)C
• Canonical SMILES: O=C(N(CCC1CCOCC1)C)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C16H28N6O2/c1-20(9-4-14-5-10-24-11-6-14)16(23)13-22-15(17-18-19-22)12-21-7-2-3-8-21/h14H,2-13H2,1H3
• InChIKey: RQSOAWOHROYQLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.216208
• LogD (pH = 7.4): -0.3562413
• Log P: -0.320133
• 摩尔折射率: 104.617 cm^3
• 极化性: 35.028282 Å^3
• 极化表面积: 76.38 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: 0
• Log P: 0.2
• LOG S: -0.06
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7