2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)acetamide

• ChemBase编号: 594116
• 分子式: C15H17N3O2S
• 平均质量: 303.37938
• 单一同位素质量: 303.1041478
• SMILES: c1(=O)n(CC(=O)NCc2c3c(sc2)CCCC3)cccn1
• Canonical SMILES: O=C(Cn1cccnc1=O)NCc1csc2c1CCCC2
• InChI: InChI=1S/C15H17N3O2S/c19-14(9-18-7-3-6-16-15(18)20)17-8-11-10-21-13-5-2-1-4-12(11)13/h3,6-7,10H,1-2,4-5,8-9H2,(H,17,19)
• InChIKey: PCUSFIOAILAFTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-(2-oxopyrimidin-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)acetamide
• 别名: 2-(2-oxopyrimidin-1(2H)-yl)-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.17742
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.561595
• LogD (pH = 7.4): 1.5615951
• Log P: 1.5615951
• 摩尔折射率: 81.9177 cm^3
• 极化性: 30.559978 Å^3
• 极化表面积: 61.77 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: 1
• Log P: 1.4
• LOG S: -2.61
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4