1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(2-methylphenyl)-1,4-diazepane

• ChemBase编号: 502957
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c12c(N3CCN(c4c(C)cccc4)CCC3)ncnc1onc2C
• Canonical SMILES: Cc1ccccc1N1CCCN(CC1)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C18H21N5O/c1-13-6-3-4-7-15(13)22-8-5-9-23(11-10-22)17-16-14(2)21-24-18(16)20-12-19-17/h3-4,6-7,12H,5,8-11H2,1-2H3
• InChIKey: YIQHRJUOVUWKGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(2-methylphenyl)-1,4-diazepane
• IUPAC传统名: 1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(2-methylphenyl)-1,4-diazepane
• 别名: 3-methyl-4-[4-(2-methylphenyl)-1,4-diazepan-1-yl]isoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.875455
• LogD (pH = 7.4): 2.945152
• Log P: 2.9461133
• 摩尔折射率: 96.2334 cm^3
• 极化性: 35.26516 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.45
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 2