1-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[5-(3-oxo-3-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase编号: 350433
• 分子式: C17H17N5O3S
• 平均质量: 371.41358
• 单一同位素质量: 371.10521043
• SMILES: c1(sc(nn1)CCC(=O)c1ccccc1)NC(=O)N(Cc1nocc1)C
• Canonical SMILES: CN(C(=O)Nc1nnc(s1)CCC(=O)c1ccccc1)Cc1ccon1
• InChI: InChI=1S/C17H17N5O3S/c1-22(11-13-9-10-25-21-13)17(24)18-16-20-19-15(26-16)8-7-14(23)12-5-3-2-4-6-12/h2-6,9-10H,7-8,11H2,1H3,(H,18,20,24)
• InChIKey: VDNYXCYWOWDUHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[5-(3-oxo-3-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC传统名: 1-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[5-(3-oxo-3-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea
• 别名: N-(isoxazol-3-ylmethyl)-N-methyl-N'-[5-(3-oxo-3-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea

理论计算性质

JChem

• Acid pKa: 10.193777
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6567072
• LogD (pH = 7.4): 1.656053
• Log P: 1.6567158
• 摩尔折射率: 98.8791 cm^3
• 极化性: 35.966537 Å^3
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.56
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 7