1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]urea

• ChemBase编号: 572790
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C(C)C)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C16H21N5O3/c1-10(2)21-11(3)18-15(20-21)19-16(22)17-8-12-9-23-13-6-4-5-7-14(13)24-12/h4-7,10,12H,8-9H2,1-3H3,(H2,17,19,20,22)
• InChIKey: CCIHAEHPRLQMRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.686824
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7922807
• LogD (pH = 7.4): 1.79226
• Log P: 1.7922814
• 摩尔折射率: 100.8426 cm^3
• 极化性: 33.44471 Å^3
• 极化表面积: 90.3 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: 2.69
• LOG S: -3.92
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 4