1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 483978
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: N1(c2cc(NC(=O)NCC3Oc4c(OC3)cccc4)ccc2C)C(=O)CCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)N1CCCC1=O)C)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H23N3O4/c1-14-8-9-15(11-17(14)24-10-4-7-20(24)25)23-21(26)22-12-16-13-27-18-5-2-3-6-19(18)28-16/h2-3,5-6,8-9,11,16H,4,7,10,12-13H2,1H3,(H2,22,23,26)
• InChIKey: HRKZPFUHDGCEQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.668274
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.317908
• LogD (pH = 7.4): 2.3179078
• Log P: 2.317908
• 摩尔折射率: 105.1264 cm^3
• 极化性: 39.86349 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 2.66
• LOG S: -4.25
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4