N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-(2,5-dioxoimidazolidin-4-yl)-N-methylacetamide

• ChemBase编号: 590051
• 分子式: C15H14ClN3O3S
• 平均质量: 351.80796
• 单一同位素质量: 351.04444
• SMILES: c1(c(c2c(s1)cccc2)Cl)CN(C(=O)CC1C(=O)NC(=O)N1)C
• Canonical SMILES: O=C1NC(=O)C(N1)CC(=O)N(Cc1sc2c(c1Cl)cccc2)C
• InChI: InChI=1S/C15H14ClN3O3S/c1-19(12(20)6-9-14(21)18-15(22)17-9)7-11-13(16)8-4-2-3-5-10(8)23-11/h2-5,9H,6-7H2,1H3,(H2,17,18,21,22)
• InChIKey: LEKIOWCQLDMJIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-(2,5-dioxoimidazolidin-4-yl)-N-methylacetamide
• IUPAC传统名: N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-(2,5-dioxoimidazolidin-4-yl)-N-methylacetamide
• 别名: N-[(3-chloro-1-benzothien-2-yl)methyl]-2-(2,5-dioxoimidazolidin-4-yl)-N-methylacetamide

理论计算性质

JChem

• 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
• Acid pKa: 9.371258
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4540657
• LogD (pH = 7.4): 1.4495609
• Log P: 1.4541234
• 摩尔折射率: 85.7326 cm^3
• 极化性: 34.246563 Å^3

Provided by Chembridge

• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.69