1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea

• ChemBase编号: 560958
• 分子式: C14H16N4O3S
• 平均质量: 320.36684
• 单一同位素质量: 320.09431139
• SMILES: n1c(NC(=O)N(CC2Oc3c(OC2)cccc3)C)snc1C
• Canonical SMILES: O=C(N(CC1COc2c(O1)cccc2)C)Nc1snc(n1)C
• InChI: InChI=1S/C14H16N4O3S/c1-9-15-13(22-17-9)16-14(19)18(2)7-10-8-20-11-5-3-4-6-12(11)21-10/h3-6,10H,7-8H2,1-2H3,(H,15,16,17,19)
• InChIKey: HCWAEOJEVUEVBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.237388
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.20085
• LogD (pH = 7.4): 2.2002544
• Log P: 2.2008636
• 摩尔折射率: 83.2271 cm^3
• 极化性: 30.885763 Å^3
• 极化表面积: 76.58 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: 1
• Log P: 2.16
• LOG S: -3.38
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 3