3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea

• ChemBase编号: 492018
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: C1(=O)N(c2cc(NC(=O)N(Cc3cc4c(OCO4)cc3)C)ccc2)CCN1C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)OCO2)C)Nc1cccc(c1)N1CCN(C1=O)C
• InChI: InChI=1S/C20H22N4O4/c1-22-8-9-24(20(22)26)16-5-3-4-15(11-16)21-19(25)23(2)12-14-6-7-17-18(10-14)28-13-27-17/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,21,25)
• InChIKey: LPQPZVSPZPTNRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-N'-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.115491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7165275
• LogD (pH = 7.4): 1.7165266
• Log P: 1.7165275
• 摩尔折射率: 104.2506 cm^3
• 极化性: 39.243526 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.91
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4