1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(1,2,3-thiadiazol-5-yl)urea

• ChemBase编号: 565566
• 分子式: C13H14N4O4S
• 平均质量: 322.33966
• 单一同位素质量: 322.07357595
• SMILES: c1(NC(=O)NCc2c(cc3c(c2)OCCO3)OC)snnc1
• Canonical SMILES: COc1cc2OCCOc2cc1CNC(=O)Nc1cnns1
• InChI: InChI=1S/C13H14N4O4S/c1-19-9-5-11-10(20-2-3-21-11)4-8(9)6-14-13(18)16-12-7-15-17-22-12/h4-5,7H,2-3,6H2,1H3,(H2,14,16,18)
• InChIKey: ZEBHXBRVSXQAJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(1,2,3-thiadiazol-5-yl)urea
• IUPAC传统名: 1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(1,2,3-thiadiazol-5-yl)urea
• 别名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-N'-1,2,3-thiadiazol-5-ylurea

理论计算性质

JChem

• Acid pKa: 9.528098
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.93571526
• LogD (pH = 7.4): 0.93269414
• Log P: 0.93575466
• 摩尔折射率: 79.9855 cm^3
• 极化性: 29.876463 Å^3
• 极化表面积: 94.6 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: 6
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.38
• 极化表面积: 94.6 Å^2
• 可自由旋转的化学键: 4