1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-(dimethyl-1H-1,2,4-triazol-3-yl)urea

• ChemBase编号: 353962
• 分子式: C14H17N5O3
• 平均质量: 303.31648
• 单一同位素质量: 303.13313943
• SMILES: n1c(nn(c1C)C)NC(=O)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C14H17N5O3/c1-9-16-13(18-19(9)2)17-14(20)15-7-10-8-21-11-5-3-4-6-12(11)22-10/h3-6,10H,7-8H2,1-2H3,(H2,15,17,18,20)
• InChIKey: NFWKNLSSACLGNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-(dimethyl-1H-1,2,4-triazol-3-yl)urea
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-(dimethyl-1,2,4-triazol-3-yl)urea
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N'-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.688136
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0188977
• LogD (pH = 7.4): 1.0188771
• Log P: 1.0188984
• 摩尔折射率: 91.6752 cm^3
• 极化性: 29.785841 Å^3
• 极化表面积: 90.3 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: 1.85
• LOG S: -3.0
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 3