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

• ChemBase编号: 593685
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1c2c(sc1)CCCC2)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCc1csc2c1CCCC2
• InChI: InChI=1S/C16H21N3O3S/c1-18-12(15(21)19(2)16(18)22)7-14(20)17-8-10-9-23-13-6-4-3-5-11(10)13/h9,12H,3-8H2,1-2H3,(H,17,20)
• InChIKey: DMTFCNNLBNVXQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.184145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4304261
• LogD (pH = 7.4): 1.4304261
• Log P: 1.4304261
• 摩尔折射率: 87.2264 cm^3
• 极化性: 33.16868 Å^3
• 极化表面积: 69.72 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: 0.57
• LOG S: -2.13
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4