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

• ChemBase编号: 409436
• 分子式: C17H20N8O3
• 平均质量: 384.3925
• 单一同位素质量: 384.16583654
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)NCc1[nH]c(=O)c2c(n1)cccc2
• Canonical SMILES: O=C(Cn1nnnc1CN1CCOCC1)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C17H20N8O3/c26-16(11-25-15(21-22-23-25)10-24-5-7-28-8-6-24)18-9-14-19-13-4-2-1-3-12(13)17(27)20-14/h1-4H,5-11H2,(H,18,26)(H,19,20,27)
• InChIKey: RHIMHVOOMZDTSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.652698
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.4971542
• LogD (pH = 7.4): -1.4840239
• Log P: -1.4817393
• 摩尔折射率: 114.1131 cm^3
• 极化性: 37.197693 Å^3
• 极化表面积: 126.63 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: 2
• Log P: -0.96
• LOG S: -2.49
• 极化表面积: 130.92 Å^2
• 可自由旋转的化学键: 6