1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

• ChemBase编号: 696558
• 分子式: C20H21N3O5
• 平均质量: 383.39784
• 单一同位素质量: 383.14812079
• SMILES: C(=O)(N(C(c1cc2c(OCCO2)cc1)C)C)Nc1cc2c(NC(=O)CO2)cc1
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)NC(=O)N(C(c1ccc2c(c1)OCCO2)C)C
• InChI: InChI=1S/C20H21N3O5/c1-12(13-3-6-16-18(9-13)27-8-7-26-16)23(2)20(25)21-14-4-5-15-17(10-14)28-11-19(24)22-15/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: KEJAPZNOLAFKEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea
• IUPAC传统名: 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-(3-oxo-2,4-dihydro-1,4-benzoxazin-7-yl)urea
• 别名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-N'-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

理论计算性质

JChem

• Acid pKa: 11.657038
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7603112
• LogD (pH = 7.4): 1.7602887
• Log P: 1.7603116
• 摩尔折射率: 104.147 cm^3
• 极化性: 38.802807 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.94
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 3