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

• ChemBase编号: 736763
• 分子式: C14H17N3O3S
• 平均质量: 307.36808
• 单一同位素质量: 307.09906242
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCc1csc2c1CCCC2
• InChI: InChI=1S/C14H17N3O3S/c18-12(7-17-13(19)6-16-14(17)20)15-5-9-8-21-11-4-2-1-3-10(9)11/h8H,1-7H2,(H,15,18)(H,16,20)
• InChIKey: BRXAIJJVCLERFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.931823
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7577809
• LogD (pH = 7.4): 0.75776845
• Log P: 0.757781
• 摩尔折射率: 77.885 cm^3
• 极化性: 29.516506 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: 0.84
• LOG S: -2.16
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4