7-methoxy-N-methyl-N-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 759368
• 分子式: C19H19N3O4S
• 平均质量: 385.43686
• 单一同位素质量: 385.1096271
• SMILES: c12c(=O)[nH]c(nc1ccs2)CN(C(=O)C1Cc2c(OC1)cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)N(Cc1nc2ccsc2c(=O)[nH]1)C
• InChI: InChI=1S/C19H19N3O4S/c1-22(9-16-20-14-5-6-27-17(14)18(23)21-16)19(24)12-7-11-3-4-13(25-2)8-15(11)26-10-12/h3-6,8,12H,7,9-10H2,1-2H3,(H,20,21,23)
• InChIKey: IXIQRZAOLVMGGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N-methyl-N-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 7-methoxy-N-methyl-N-({4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl}methyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 7-methoxy-N-methyl-N-[(4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl)methyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.967441
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.548865
• LogD (pH = 7.4): 1.5389752
• Log P: 1.5490729
• 摩尔折射率: 102.3172 cm^3
• 极化性: 38.050846 Å^3
• 极化表面积: 80.23 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: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.09
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 4