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

• ChemBase编号: 332247
• 分子式: C25H31N3O4S
• 平均质量: 469.59634
• 单一同位素质量: 469.20352749
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(ccs2)C)CC1)CC)CC1Oc2c(OC1)cccc2
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC1COc2c(O1)cccc2)C1CCN(CC1)Cc1sccc1C
• InChI: InChI=1S/C25H31N3O4S/c1-3-25(18-8-11-27(12-9-18)15-22-17(2)10-13-33-22)23(29)28(24(30)26-25)14-19-16-31-20-6-4-5-7-21(20)32-19/h4-7,10,13,18-19H,3,8-9,11-12,14-16H2,1-2H3,(H,26,30)
• InChIKey: ODYQXRBUXWXPIV-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-methylthiophen-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-[(3-methylthiophen-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-[(3-methyl-2-thienyl)methyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.395565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.72671944
• LogD (pH = 7.4): 2.2944028
• Log P: 3.9535034
• 摩尔折射率: 126.4548 cm^3
• 极化性: 49.25113 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: 3.81
• LOG S: -5.1
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5