3-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1-(2-methyl-1-benzofuran-5-yl)urea

• ChemBase编号: 756452
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(C(=O)CCC1CCNC(=O)Nc1cc2cc(oc2cc1)C)CCN(C)C
• Canonical SMILES: CN(CCN1C(CCNC(=O)Nc2ccc3c(c2)cc(o3)C)CCC1=O)C
• InChI: InChI=1S/C20H28N4O3/c1-14-12-15-13-16(4-6-18(15)27-14)22-20(26)21-9-8-17-5-7-19(25)24(17)11-10-23(2)3/h4,6,12-13,17H,5,7-11H2,1-3H3,(H2,21,22,26)
• InChIKey: DTPJKEKDEROVAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1-(2-methyl-1-benzofuran-5-yl)urea
• IUPAC传统名: 3-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1-(2-methyl-1-benzofuran-5-yl)urea
• 别名: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-N'-(2-methyl-1-benzofuran-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.31414
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7836188
• LogD (pH = 7.4): -0.028236417
• Log P: 1.0706846
• 摩尔折射率: 106.2255 cm^3
• 极化性: 41.06115 Å^3
• 极化表面积: 77.82 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: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.42
• 极化表面积: 77.82 Å^2
• 可自由旋转的化学键: 7