N-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

• ChemBase编号: 861245
• 分子式: C15H17N3O3S
• 平均质量: 319.37878
• 单一同位素质量: 319.09906242
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CCNC(=O)c1scc2c1CCCC2
• Canonical SMILES: O=C(c1scc2c1CCCC2)NCCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C15H17N3O3S/c19-13-9(7-17-15(21)18-13)5-6-16-14(20)12-11-4-2-1-3-10(11)8-22-12/h7-8H,1-6H2,(H,16,20)(H2,17,18,19,21)
• InChIKey: PDASKBWSEMPBFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• IUPAC传统名: N-[2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• 别名: N-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.012738
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4794111
• LogD (pH = 7.4): 1.4783784
• Log P: 1.4794244
• 摩尔折射率: 83.0 cm^3
• 极化性: 30.902458 Å^3
• 极化表面积: 87.3 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: 3
• Log P: 1.17
• LOG S: -2.53
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 4