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

• ChemBase编号: 544664
• 分子式: C13H14N4O3S
• 平均质量: 306.34026
• 单一同位素质量: 306.07866133
• SMILES: C(=O)(Nc1scnn1)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: O=C(N(CC1COc2c(O1)cccc2)C)Nc1nncs1
• InChI: InChI=1S/C13H14N4O3S/c1-17(13(18)15-12-16-14-8-21-12)6-9-7-19-10-4-2-3-5-11(10)20-9/h2-5,8-9H,6-7H2,1H3,(H,15,16,18)
• InChIKey: CWHRCNMGDXVFLJ-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-(1,3,4-thiadiazol-2-yl)urea
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-methyl-3-(1,3,4-thiadiazol-2-yl)urea
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-N'-1,3,4-thiadiazol-2-ylurea

理论计算性质

JChem

• Acid pKa: 10.209472
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.158671
• LogD (pH = 7.4): 1.1580399
• Log P: 1.1586794
• 摩尔折射率: 78.9122 cm^3
• 极化性: 29.13561 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: 1.51
• LOG S: -2.73
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 3