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

• ChemBase编号: 752340
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: c1(c(snn1)CNC(=O)Nc1cc2c(cc1C)OCCO2)C(C)C
• Canonical SMILES: O=C(Nc1cc2OCCOc2cc1C)NCc1snnc1C(C)C
• InChI: InChI=1S/C16H20N4O3S/c1-9(2)15-14(24-20-19-15)8-17-16(21)18-11-7-13-12(6-10(11)3)22-4-5-23-13/h6-7,9H,4-5,8H2,1-3H3,(H2,17,18,21)
• InChIKey: FQWJXWUMIGWDJN-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-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}urea
• IUPAC传统名: 3-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea
• 别名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-N'-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.844379
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9481823
• LogD (pH = 7.4): 2.9481828
• Log P: 2.948183
• 摩尔折射率: 92.9806 cm^3
• 极化性: 34.461445 Å^3
• 极化表面积: 85.37 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: 2.95
• LOG S: -4.26
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 4