2-({2-[2-(2-methoxyethyl)-2H-1,2,3,4-tetrazol-5-yl]morpholin-4-yl}methyl)-6-methylquinolin-4-ol

• ChemBase编号: 772516
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: c1(nn(nn1)CCOC)C1CN(Cc2nc3c(c(c2)O)cc(cc3)C)CCO1
• Canonical SMILES: COCCn1nnc(n1)C1OCCN(C1)Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C19H24N6O3/c1-13-3-4-16-15(9-13)17(26)10-14(20-16)11-24-5-8-28-18(12-24)19-21-23-25(22-19)6-7-27-2/h3-4,9-10,18H,5-8,11-12H2,1-2H3,(H,20,26)
• InChIKey: RYXSMDMJDGFADL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[2-(2-methoxyethyl)-2H-1,2,3,4-tetrazol-5-yl]morpholin-4-yl}methyl)-6-methylquinolin-4-ol
• IUPAC传统名: 2-({2-[2-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]morpholin-4-yl}methyl)-6-methylquinolin-4-ol
• 别名: 2-({2-[2-(2-methoxyethyl)-2H-tetrazol-5-yl]morpholin-4-yl}methyl)-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.241956
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.163895
• LogD (pH = 7.4): 2.255842
• Log P: 2.257805
• 摩尔折射率: 116.1756 cm^3
• 极化性: 40.794907 Å^3
• 极化表面积: 98.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.14
• LOG S: -1.97
• 极化表面积: 98.42 Å^2
• 可自由旋转的化学键: 6