1-methyl-4-({2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase编号: 328613
• 分子式: C18H16N4O3S
• 平均质量: 368.40964
• 单一同位素质量: 368.09431139
• SMILES: n12c(nc(cc1=O)CN1C(=O)c3c(N(C(=O)C1)C)cccc3)sc(c2)C
• Canonical SMILES: O=C1CN(Cc2cc(=O)n3c(n2)sc(c3)C)C(=O)c2c(N1C)cccc2
• InChI: InChI=1S/C18H16N4O3S/c1-11-8-22-15(23)7-12(19-18(22)26-11)9-21-10-16(24)20(2)14-6-4-3-5-13(14)17(21)25/h3-8H,9-10H2,1-2H3
• InChIKey: OOTLEJRUCXPKPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: 1-methyl-4-({2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-3H-1,4-benzodiazepine-2,5-dione
• 别名: 1-methyl-4-[(2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9140749
• LogD (pH = 7.4): 0.91407496
• Log P: 0.91407496
• 摩尔折射率: 100.9921 cm^3
• 极化性: 37.01806 Å^3
• 极化表面积: 73.29 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: -0.75
• LOG S: -2.56
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 2