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

• ChemBase编号: 517535
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N(C(c1cnccc1)CC)C
• Canonical SMILES: CCC(N(C(=O)Cn1nnnc1CN1CCOCC1)C)c1cccnc1
• InChI: InChI=1S/C17H25N7O2/c1-3-15(14-5-4-6-18-11-14)22(2)17(25)13-24-16(19-20-21-24)12-23-7-9-26-10-8-23/h4-6,11,15H,3,7-10,12-13H2,1-2H3
• InChIKey: AWXXFYCDEMWQDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.37049824
• LogD (pH = 7.4): -0.28807938
• Log P: -0.28693458
• 摩尔折射率: 109.5775 cm^3
• 极化性: 37.08083 Å^3
• 极化表面积: 89.27 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: -0.33
• LOG S: -1.55
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 7