N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 732991
• 分子式: C17H25N7O3
• 平均质量: 375.4255
• 单一同位素质量: 375.2018877
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)NCc1c(nc(cc1C)C)OC
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)Cn1nnnc1CN1CCOCC1)C
• InChI: InChI=1S/C17H25N7O3/c1-12-8-13(2)19-17(26-3)14(12)9-18-16(25)11-24-15(20-21-22-24)10-23-4-6-27-7-5-23/h8H,4-7,9-11H2,1-3H3,(H,18,25)
• InChIKey: MXJYCCXXFMGPBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-[5-(morpholin-4-ylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.646454
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.40961027
• LogD (pH = 7.4): -0.36866623
• Log P: -0.36813027
• 摩尔折射率: 112.1474 cm^3
• 极化性: 37.649296 Å^3
• 极化表面积: 107.29 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: 8
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.26
• 极化表面积: 107.29 Å^2
• 可自由旋转的化学键: 7