N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 839360
• 分子式: C20H25N7O3
• 平均质量: 411.4576
• 单一同位素质量: 411.2018877
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)Cn1nnnc1CN1CCOCC1)C
• InChI: InChI=1S/C20H25N7O3/c1-25(12-15-5-6-17(29-2)20-16(15)4-3-7-21-20)19(28)14-27-18(22-23-24-27)13-26-8-10-30-11-9-26/h3-7H,8-14H2,1-2H3
• InChIKey: BCMSZNPUQOKUSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-[(8-methoxy-5-quinolinyl)methyl]-N-methyl-2-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -0.023760052
• LogD (pH = 7.4): -0.008573105
• Log P: -0.008376194
• 摩尔折射率: 123.1761 cm^3
• 极化性: 43.403347 Å^3
• 极化表面积: 98.5 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: 9
• 质子供体: 0
• Log P: 0.58
• LOG S: 0.14
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 6