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

• ChemBase编号: 400347
• 分子式: C25H30N4O5S
• 平均质量: 498.5945
• 单一同位素质量: 498.19369108
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(C(=O)OC)cccc2)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: COC(=O)c1ccccc1C(=O)N1CCC(CC1)C1(CC)NC(=O)N(C1=O)CCc1scnc1C
• InChI: InChI=1S/C25H30N4O5S/c1-4-25(23(32)29(24(33)27-25)14-11-20-16(2)26-15-35-20)17-9-12-28(13-10-17)21(30)18-7-5-6-8-19(18)22(31)34-3/h5-8,15,17H,4,9-14H2,1-3H3,(H,27,33)
• InChIKey: FUGIGMJKOGEDMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.90358
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.44806
• LogD (pH = 7.4): 2.4482508
• Log P: 2.4483895
• 摩尔折射率: 131.2235 cm^3
• 极化性: 49.869316 Å^3
• 极化表面积: 108.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.82
• LOG S: -6.12
• 极化表面积: 108.91 Å^2
• 可自由旋转的化学键: 6