N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide

• ChemBase编号: 349396
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: [nH]1c(nc(cc1=O)C)SCC(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)SCC(=O)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C17H19N3O3S/c1-11-7-15(21)19-17(18-11)24-10-16(22)20(2)9-13-8-12-5-3-4-6-14(12)23-13/h3-7,13H,8-10H2,1-2H3,(H,18,19,21)
• InChIKey: ILEHEUDUDDTOOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 8.703116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.617432
• LogD (pH = 7.4): 1.5990409
• Log P: 1.6176735
• 摩尔折射率: 94.4679 cm^3
• 极化性: 35.817413 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.23
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5