3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-ethyl-5-{1-[(2-methoxyphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 315473
• 分子式: C27H33N3O5
• 平均质量: 479.56802
• 单一同位素质量: 479.24202117
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(OC)cccc2)CC1)CC)CC1Oc2c(OC1)cccc2
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)C1(CC)NC(=O)N(C1=O)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C27H33N3O5/c1-3-27(20-12-14-29(15-13-20)16-19-8-4-5-9-22(19)33-2)25(31)30(26(32)28-27)17-21-18-34-23-10-6-7-11-24(23)35-21/h4-11,20-21H,3,12-18H2,1-2H3,(H,28,32)
• InChIKey: SRKMWLCMLBJIBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-ethyl-5-{1-[(2-methoxyphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-ethyl-5-{1-[(2-methoxyphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-ethyl-5-[1-(2-methoxybenzyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.204609
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.66801345
• LogD (pH = 7.4): 2.440548
• Log P: 3.3695292
• 摩尔折射率: 130.9869 cm^3
• 极化性: 51.342484 Å^3
• 极化表面积: 80.34 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: 6
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.75
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 5