1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

• ChemBase编号: 391223
• 分子式: C20H21N3O5
• 平均质量: 383.39784
• 单一同位素质量: 383.14812079
• SMILES: N1(c2cc(NC(=O)NCC3Oc4c(OC3)cccc4)ccc2OCC1=O)CC
• Canonical SMILES: CCN1C(=O)COc2c1cc(cc2)NC(=O)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H21N3O5/c1-2-23-15-9-13(7-8-16(15)27-12-19(23)24)22-20(25)21-10-14-11-26-17-5-3-4-6-18(17)28-14/h3-9,14H,2,10-12H2,1H3,(H2,21,22,25)
• InChIKey: DVOONUPVOKHDKS-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-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-(4-ethyl-3-oxo-2H-1,4-benzoxazin-6-yl)urea
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N'-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.848419
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4779494
• LogD (pH = 7.4): 1.4779491
• Log P: 1.4779494
• 摩尔折射率: 101.8426 cm^3
• 极化性: 38.806667 Å^3
• 极化表面积: 89.13 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: 2.33
• LOG S: -3.98
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 4