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

• ChemBase编号: 696099
• 分子式: C9H14N4O3S
• 平均质量: 258.29746
• 单一同位素质量: 258.07866133
• SMILES: n1c(NC(=O)NCC2OCCOC2)snc1C
• Canonical SMILES: Cc1nc(sn1)NC(=O)NCC1COCCO1
• InChI: InChI=1S/C9H14N4O3S/c1-6-11-9(17-13-6)12-8(14)10-4-7-5-15-2-3-16-7/h7H,2-5H2,1H3,(H2,10,11,12,13,14)
• InChIKey: AZVXVVOZXGXBCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.274941
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.32457277
• LogD (pH = 7.4): 0.32402694
• Log P: 0.32458577
• 摩尔折射率: 63.402 cm^3
• 极化性: 23.278074 Å^3
• 极化表面积: 85.37 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: 2
• Log P: -0.002
• LOG S: -2.39
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 3