N-[4-(4-{4-ethyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2,5-dioxoimidazolidin-4-yl}piperidine-1-carbonyl)phenyl]acetamide

• ChemBase编号: 394052
• 分子式: C25H31N5O4S
• 平均质量: 497.60974
• 单一同位素质量: 497.2096755
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2ccc(NC(=O)C)cc2)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1scnc1C)C1CCN(CC1)C(=O)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C25H31N5O4S/c1-4-25(23(33)30(24(34)28-25)14-11-21-16(2)26-15-35-21)19-9-12-29(13-10-19)22(32)18-5-7-20(8-6-18)27-17(3)31/h5-8,15,19H,4,9-14H2,1-3H3,(H,27,31)(H,28,34)
• InChIKey: QPXPJGQAZRUGQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{4-ethyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2,5-dioxoimidazolidin-4-yl}piperidine-1-carbonyl)phenyl]acetamide
• IUPAC传统名: N-[4-(4-{4-ethyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2,5-dioxoimidazolidin-4-yl}piperidine-1-carbonyl)phenyl]acetamide
• 别名: N-{4-[(4-{4-ethyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2,5-dioxo-4-imidazolidinyl}-1-piperidinyl)carbonyl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.121149
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.682294
• LogD (pH = 7.4): 1.6825372
• Log P: 1.6826229
• 摩尔折射率: 134.0612 cm^3
• 极化性: 50.307552 Å^3
• 极化表面积: 111.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.2
• LOG S: -6.4
• 极化表面积: 111.71 Å^2
• 可自由旋转的化学键: 6