1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)-1-methylurea

• ChemBase编号: 783711
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(c(nn(c1C)C)OC)NC(=O)N(C(c1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: COc1nn(c(c1NC(=O)N(C(c1ccc2c(c1)OCCO2)C)C)C)C
• InChI: InChI=1S/C18H24N4O4/c1-11(13-6-7-14-15(10-13)26-9-8-25-14)21(3)18(23)19-16-12(2)22(4)20-17(16)24-5/h6-7,10-11H,8-9H2,1-5H3,(H,19,23)
• InChIKey: BTKNTMAFOZEXOE-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]-3-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)-1-methylurea
• IUPAC传统名: 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)-1-methylurea
• 别名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N'-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 10.327118
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0431373
• LogD (pH = 7.4): 2.0426633
• Log P: 2.0431511
• 摩尔折射率: 110.2097 cm^3
• 极化性: 36.828228 Å^3
• 极化表面积: 77.85 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: 1
• Log P: 1.79
• LOG S: -3.36
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 4