methyl 2-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-1-oxo-1,2-dihydroisoquinoline-7-carboxylate

• ChemBase编号: 505063
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: c12c(c(nc(n1)C)C)CC(O2)Cn1c(=O)c2cc(C(=O)OC)ccc2cc1
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(=O)n(cc2)CC1Oc2c(C1)c(C)nc(n2)C
• InChI: InChI=1S/C20H19N3O4/c1-11-16-9-15(27-18(16)22-12(2)21-11)10-23-7-6-13-4-5-14(20(25)26-3)8-17(13)19(23)24/h4-8,15H,9-10H2,1-3H3
• InChIKey: BXJIKOUUXLSQKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-1-oxo-1,2-dihydroisoquinoline-7-carboxylate
• IUPAC传统名: methyl 2-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-1-oxoisoquinoline-7-carboxylate
• 别名: methyl 2-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]-1-oxo-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): 2.84612
• LogD (pH = 7.4): 2.8917854
• Log P: 2.8924
• 摩尔折射率: 100.0835 cm^3
• 极化性: 37.207977 Å^3
• 极化表面积: 81.62 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: 2.64
• LOG S: -4.12
• 极化表面积: 83.31 Å^2
• 可自由旋转的化学键: 4