N-(1-benzothiophen-5-ylmethyl)-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase编号: 529016
• 分子式: C16H15N3O3S
• 平均质量: 329.3736
• 单一同位素质量: 329.08341236
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NCc1cc2c(scc2)cc1)C
• Canonical SMILES: O=C(Cc1c[nH]c(=O)n(c1=O)C)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C16H15N3O3S/c1-19-15(21)12(9-18-16(19)22)7-14(20)17-8-10-2-3-13-11(6-10)4-5-23-13/h2-6,9H,7-8H2,1H3,(H,17,20)(H,18,22)
• InChIKey: BOABQUXOBSCLTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-5-ylmethyl)-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-(1-benzothiophen-5-ylmethyl)-2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetamide
• 别名: N-(1-benzothien-5-ylmethyl)-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.559215
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.90549004
• LogD (pH = 7.4): 0.90519637
• Log P: 0.9054938
• 摩尔折射率: 86.1611 cm^3
• 极化性: 33.89146 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.18
• 极化表面积: 83.96 Å^2
• 可自由旋转的化学键: 4