11-acetyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 737180
• 分子式: C16H16N4O3S
• 平均质量: 344.38824
• 单一同位素质量: 344.09431139
• SMILES: c12c(ncn(c1=O)Cc1noc(c1)C)sc1c2CCN(C1)C(=O)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1noc(c1)C
• InChI: InChI=1S/C16H16N4O3S/c1-9-5-11(18-23-9)6-20-8-17-15-14(16(20)22)12-3-4-19(10(2)21)7-13(12)24-15/h5,8H,3-4,6-7H2,1-2H3
• InChIKey: BCRXEVYWLKLCIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-acetyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 11-acetyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-acetyl-3-[(5-methylisoxazol-3-yl)methyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6054501
• LogD (pH = 7.4): 0.60552555
• Log P: 0.60552657
• 摩尔折射率: 90.6515 cm^3
• 极化性: 32.66736 Å^3
• 极化表面积: 79.01 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: 5
• 质子供体: 0
• Log P: -0.94
• LOG S: -2.21
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 2