methyl 1-oxo-2-(1,3-thiazol-4-ylmethyl)-1,2-dihydroisoquinoline-7-carboxylate

• ChemBase编号: 363944
• 分子式: C15H12N2O3S
• 平均质量: 300.33238
• 单一同位素质量: 300.05686325
• SMILES: c1(=O)n(ccc2c1cc(C(=O)OC)cc2)Cc1ncsc1
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(=O)n(cc2)Cc1cscn1
• InChI: InChI=1S/C15H12N2O3S/c1-20-15(19)11-3-2-10-4-5-17(14(18)13(10)6-11)7-12-8-21-9-16-12/h2-6,8-9H,7H2,1H3
• InChIKey: GHRIYCTVZXZQAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-oxo-2-(1,3-thiazol-4-ylmethyl)-1,2-dihydroisoquinoline-7-carboxylate
• IUPAC传统名: methyl 1-oxo-2-(1,3-thiazol-4-ylmethyl)isoquinoline-7-carboxylate
• 别名: methyl 1-oxo-2-(1,3-thiazol-4-ylmethyl)-1,2-dihydroisoquinoline-7-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0147157
• LogD (pH = 7.4): 2.0161028
• Log P: 2.0161204
• 摩尔折射率: 79.6566 cm^3
• 极化性: 29.623026 Å^3
• 极化表面积: 59.5 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: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.94
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 4