1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]urea

• ChemBase编号: 512873
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1(n(cnn1)CCC)CNC(=O)Nc1cc2c(cc1C)OCCO2
• Canonical SMILES: CCCn1cnnc1CNC(=O)Nc1cc2OCCOc2cc1C
• InChI: InChI=1S/C16H21N5O3/c1-3-4-21-10-18-20-15(21)9-17-16(22)19-12-8-14-13(7-11(12)2)23-5-6-24-14/h7-8,10H,3-6,9H2,1-2H3,(H2,17,19,22)
• InChIKey: GWELWAXMRHQUKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.829388
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9492465
• LogD (pH = 7.4): 0.9493633
• Log P: 0.94936496
• 摩尔折射率: 91.7729 cm^3
• 极化性: 33.44581 Å^3
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.02
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 5