methyl({[6-methyl-4-(thiomorpholin-4-yl)quinazolin-2-yl]methyl})[(5-phenyl-1,2-oxazol-3-yl)methyl]amine

• ChemBase编号: 612977
• 分子式: C25H27N5OS
• 平均质量: 445.57978
• 单一同位素质量: 445.19363151
• SMILES: c1(c2c(nc(n1)CN(Cc1noc(c1)c1ccccc1)C)ccc(c2)C)N1CCSCC1
• Canonical SMILES: CN(Cc1nc2ccc(cc2c(n1)N1CCSCC1)C)Cc1noc(c1)c1ccccc1
• InChI: InChI=1S/C25H27N5OS/c1-18-8-9-22-21(14-18)25(30-10-12-32-13-11-30)27-24(26-22)17-29(2)16-20-15-23(31-28-20)19-6-4-3-5-7-19/h3-9,14-15H,10-13,16-17H2,1-2H3
• InChIKey: GXPJUPIFHQEYDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[6-methyl-4-(thiomorpholin-4-yl)quinazolin-2-yl]methyl})[(5-phenyl-1,2-oxazol-3-yl)methyl]amine
• IUPAC传统名: methyl({[6-methyl-4-(thiomorpholin-4-yl)quinazolin-2-yl]methyl})[(5-phenyl-1,2-oxazol-3-yl)methyl]amine
• 别名: N-methyl-1-[6-methyl-4-(4-thiomorpholinyl)-2-quinazolinyl]-N-[(5-phenyl-3-isoxazolyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.242468
• LogD (pH = 7.4): 5.352352
• Log P: 5.353949
• 摩尔折射率: 132.5434 cm^3
• 极化性: 52.283844 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.8
• LOG S: -5.57
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6