1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)urea

• ChemBase编号: 326895
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: N1(C(=O)CCC1CCNC(=O)Nc1cc2c(OCCO2)cc1)CCN(C)C
• Canonical SMILES: CN(CCN1C(CCNC(=O)Nc2ccc3c(c2)OCCO3)CCC1=O)C
• InChI: InChI=1S/C19H28N4O4/c1-22(2)9-10-23-15(4-6-18(23)24)7-8-20-19(25)21-14-3-5-16-17(13-14)27-12-11-26-16/h3,5,13,15H,4,6-12H2,1-2H3,(H2,20,21,25)
• InChIKey: IAMHYXSPEAFQKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)urea
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)urea
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)urea

理论计算性质

JChem

• Acid pKa: 13.73323
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6291711
• LogD (pH = 7.4): -0.87378836
• Log P: 0.22513239
• 摩尔折射率: 103.1921 cm^3
• 极化性: 39.26751 Å^3
• 极化表面积: 83.14 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: 2
• Log P: 0.59
• LOG S: -2.45
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 7