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

• ChemBase编号: 346401
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(c(OCC)ccc2)O)CC1)CC)CC(=C)C
• Canonical SMILES: CCOc1cccc(c1O)CN1CCC(CC1)C1(CC)NC(=O)N(C1=O)CC(=C)C
• InChI: InChI=1S/C23H33N3O4/c1-5-23(21(28)26(14-16(3)4)22(29)24-23)18-10-12-25(13-11-18)15-17-8-7-9-19(20(17)27)30-6-2/h7-9,18,27H,3,5-6,10-15H2,1-2,4H3,(H,24,29)
• InChIKey: ZFAMMKNYZVNNNV-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-methylprop-2-en-1-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-4-yl}-5-ethyl-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione
• 别名: 5-[1-(3-ethoxy-2-hydroxybenzyl)-4-piperidinyl]-5-ethyl-3-(2-methyl-2-propen-1-yl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 8.563449
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.13357784
• LogD (pH = 7.4): 1.4815394
• Log P: 2.454415
• 摩尔折射率: 116.4445 cm^3
• 极化性: 45.164265 Å^3
• 极化表面积: 82.11 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: 5
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.0
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5