methyl 1-oxo-2-({5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)-1,2-dihydroisoquinoline-7-carboxylate

• ChemBase编号: 714250
• 分子式: C17H12N4O4S
• 平均质量: 368.36658
• 单一同位素质量: 368.05792588
• SMILES: n12c(nc(cc1=O)Cn1c(=O)c3cc(C(=O)OC)ccc3cc1)scn2
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(=O)n(cc2)Cc1cc(=O)n2c(n1)scn2
• InChI: InChI=1S/C17H12N4O4S/c1-25-16(24)11-3-2-10-4-5-20(15(23)13(10)6-11)8-12-7-14(22)21-17(19-12)26-9-18-21/h2-7,9H,8H2,1H3
• InChIKey: GYTHBSAGHYIPEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-oxo-2-({5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)-1,2-dihydroisoquinoline-7-carboxylate
• IUPAC传统名: methyl 1-oxo-2-({5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)isoquinoline-7-carboxylate
• 别名: methyl 1-oxo-2-[(5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-1,2-dihydroisoquinoline-7-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9483594
• LogD (pH = 7.4): 1.9483594
• Log P: 1.9483594
• 摩尔折射率: 97.5117 cm^3
• 极化性: 35.57178 Å^3
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.3
• LOG S: -3.0
• 极化表面积: 95.56 Å^2
• 可自由旋转的化学键: 4