3-{5-[2-(morpholin-4-yl)ethyl]-1,3,4-thiadiazol-2-yl}-1-(1,2-oxazol-3-ylmethyl)urea

• ChemBase编号: 405375
• 分子式: C13H18N6O3S
• 平均质量: 338.38542
• 单一同位素质量: 338.11610947
• SMILES: c1(sc(nn1)CCN1CCOCC1)NC(=O)NCc1nocc1
• Canonical SMILES: O=C(Nc1nnc(s1)CCN1CCOCC1)NCc1ccon1
• InChI: InChI=1S/C13H18N6O3S/c20-12(14-9-10-2-6-22-18-10)15-13-17-16-11(23-13)1-3-19-4-7-21-8-5-19/h2,6H,1,3-5,7-9H2,(H2,14,15,17,20)
• InChIKey: DFCBHKYOMFCVLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(morpholin-4-yl)ethyl]-1,3,4-thiadiazol-2-yl}-1-(1,2-oxazol-3-ylmethyl)urea
• IUPAC传统名: 3-{5-[2-(morpholin-4-yl)ethyl]-1,3,4-thiadiazol-2-yl}-1-(1,2-oxazol-3-ylmethyl)urea
• 别名: N-(isoxazol-3-ylmethyl)-N'-[5-(2-morpholin-4-ylethyl)-1,3,4-thiadiazol-2-yl]urea

理论计算性质

JChem

• Acid pKa: 10.326318
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.713992
• LogD (pH = 7.4): -0.24737646
• Log P: -0.23605129
• 摩尔折射率: 86.4749 cm^3
• 极化性: 31.503527 Å^3
• 极化表面积: 105.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.44
• LOG S: -2.6
• 极化表面积: 105.41 Å^2
• 可自由旋转的化学键: 6