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

• ChemBase编号: 560882
• 分子式: C26H33N3O6
• 平均质量: 483.55672
• 单一同位素质量: 483.23693579
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2oc(cc2)COC)CC1)CC)CC1Oc2c(OC1)cccc2
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)C1(CC)NC(=O)N(C1=O)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C26H33N3O6/c1-3-26(18-10-12-28(13-11-18)14-19-8-9-20(34-19)16-32-2)24(30)29(25(31)27-26)15-21-17-33-22-6-4-5-7-23(22)35-21/h4-9,18,21H,3,10-17H2,1-2H3,(H,27,31)
• InChIKey: QTRRLEXVBYMUOI-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-{[5-(methoxymethyl)furan-2-yl]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-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-ethyl-5-(1-{[5-(methoxymethyl)-2-furyl]methyl}-4-piperidinyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.992547
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.14349511
• LogD (pH = 7.4): 1.6261909
• Log P: 2.3832252
• 摩尔折射率: 128.3592 cm^3
• 极化性: 50.097946 Å^3
• 极化表面积: 93.48 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: 7
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.53
• 极化表面积: 93.48 Å^2
• 可自由旋转的化学键: 6