5-{1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-4-yl}-5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 429624
• 分子式: C25H34N4O4S
• 平均质量: 486.62686
• 单一同位素质量: 486.23007659
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(c(OCC)ccc2)O)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: CCOc1cccc(c1O)CN1CCC(CC1)C1(CC)NC(=O)N(C1=O)CCc1scnc1C
• InChI: InChI=1S/C25H34N4O4S/c1-4-25(23(31)29(24(32)27-25)14-11-21-17(3)26-16-34-21)19-9-12-28(13-10-19)15-18-7-6-8-20(22(18)30)33-5-2/h6-8,16,19,30H,4-5,9-15H2,1-3H3,(H,27,32)
• InChIKey: PURCXYLEAXWSLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-4-yl}-5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-4-yl}-5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-[1-(3-ethoxy-2-hydroxybenzyl)-4-piperidinyl]-5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 8.562618
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.17277603
• LogD (pH = 7.4): 1.4426136
• Log P: 2.4138913
• 摩尔折射率: 132.0618 cm^3
• 极化性: 50.87952 Å^3
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.74
• LOG S: -5.12
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 6