5-ethyl-3-(2-methylprop-2-en-1-yl)-5-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 383914
• 分子式: C23H31N3O3S
• 平均质量: 429.57554
• 单一同位素质量: 429.20861287
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2scc3c2CCCC3)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C23H31N3O3S/c1-4-23(21(28)26(13-15(2)3)22(29)24-23)17-9-11-25(12-10-17)20(27)19-18-8-6-5-7-16(18)14-30-19/h14,17H,2,4-13H2,1,3H3,(H,24,29)
• InChIKey: MXQQSSKRTXPSSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-(2-methylprop-2-en-1-yl)-5-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-3-(2-methylprop-2-en-1-yl)-5-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-ethyl-3-(2-methyl-2-propen-1-yl)-5-[1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.32091
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8489218
• LogD (pH = 7.4): 3.848871
• Log P: 3.8489225
• 摩尔折射率: 117.953 cm^3
• 极化性: 44.835487 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.3
• LOG S: -6.0
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4