N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-{4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl}acetamide

• ChemBase编号: 404727
• 分子式: C18H17N3O3S
• 平均质量: 355.41088
• 单一同位素质量: 355.09906242
• SMILES: c12c(=O)n(cnc1ccs2)CC(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)scc2)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C18H17N3O3S/c22-16(9-21-11-20-14-5-6-25-17(14)18(21)23)19-8-12-7-13-3-1-2-4-15(13)24-10-12/h1-6,11-12H,7-10H2,(H,19,22)
• InChIKey: SPQJSMUPTKMJJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-{4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl}acetamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-{4-oxothieno[3,2-d]pyrimidin-3-yl}acetamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-(4-oxothieno[3,2-d]pyrimidin-3(4H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.642596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5444351
• LogD (pH = 7.4): 1.5444752
• Log P: 1.5444757
• 摩尔折射率: 95.9615 cm^3
• 极化性: 35.505913 Å^3
• 极化表面积: 71.0 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: 1
• Log P: 1.51
• LOG S: -3.08
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4