3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-ethyl-5-(1-propylpiperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 478679
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CC1)CCC)CC)CC1Oc2c(OC1)cccc2
• Canonical SMILES: CCCN1CCC(CC1)C1(CC)NC(=O)N(C1=O)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C22H31N3O4/c1-3-11-24-12-9-16(10-13-24)22(4-2)20(26)25(21(27)23-22)14-17-15-28-18-7-5-6-8-19(18)29-17/h5-8,16-17H,3-4,9-15H2,1-2H3,(H,23,27)
• InChIKey: XFBHYEJUJQQMSX-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-propylpiperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-ethyl-5-(1-propylpiperidin-4-yl)imidazolidine-2,4-dione
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-ethyl-5-(1-propyl-4-piperidinyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.473862
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5953504
• LogD (pH = 7.4): 0.91080886
• Log P: 2.6820579
• 摩尔折射率: 109.1837 cm^3
• 极化性: 42.92106 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.92
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3