1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{[4-(dimethylamino)oxan-4-yl]methyl}urea

• ChemBase编号: 511764
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: C(=O)(Nc1cc2c(OCCO2)cc1)NCC1(N(C)C)CCOCC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)NCC1(CCOCC1)N(C)C
• InChI: InChI=1S/C17H25N3O4/c1-20(2)17(5-7-22-8-6-17)12-18-16(21)19-13-3-4-14-15(11-13)24-10-9-23-14/h3-4,11H,5-10,12H2,1-2H3,(H2,18,19,21)
• InChIKey: ADDVKYKTHBIWHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{[4-(dimethylamino)oxan-4-yl]methyl}urea
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{[4-(dimethylamino)oxan-4-yl]methyl}urea
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.720962
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7321515
• LogD (pH = 7.4): -1.1904852
• Log P: 0.51781857
• 摩尔折射率: 91.836 cm^3
• 极化性: 35.061268 Å^3
• 极化表面积: 72.06 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: 5
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.58
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 4