3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-ethyl-5-[1-(3-methylbutyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 349329
• 分子式: C24H35N3O4
• 平均质量: 429.5524
• 单一同位素质量: 429.26275662
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CC1)CCC(C)C)CC)CC1Oc2c(OC1)cccc2
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC1COc2c(O1)cccc2)C1CCN(CC1)CCC(C)C
• InChI: InChI=1S/C24H35N3O4/c1-4-24(18-10-13-26(14-11-18)12-9-17(2)3)22(28)27(23(29)25-24)15-19-16-30-20-7-5-6-8-21(20)31-19/h5-8,17-19H,4,9-16H2,1-3H3,(H,25,29)
• InChIKey: MWLFNKPQQACEER-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-(3-methylbutyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-ethyl-5-[1-(3-methylbutyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-ethyl-5-[1-(3-methylbutyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.555977
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.015077384
• LogD (pH = 7.4): 1.2562172
• Log P: 3.2890565
• 摩尔折射率: 118.3333 cm^3
• 极化性: 46.59717 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 3.74
• LOG S: -4.65
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5