1-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea

• ChemBase编号: 776110
• 分子式: C18H15N5O2S
• 平均质量: 365.409
• 单一同位素质量: 365.09464575
• SMILES: n1c(NC(=O)NCc2nc3c(o2)cccc3C)snc1c1ccccc1
• Canonical SMILES: O=C(Nc1snc(n1)c1ccccc1)NCc1oc2c(n1)c(C)ccc2
• InChI: InChI=1S/C18H15N5O2S/c1-11-6-5-9-13-15(11)20-14(25-13)10-19-17(24)22-18-21-16(23-26-18)12-7-3-2-4-8-12/h2-9H,10H2,1H3,(H2,19,21,22,23,24)
• InChIKey: JCRUHWRQEJHUCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
• IUPAC传统名: 1-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
• 别名: N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-N'-(3-phenyl-1,2,4-thiadiazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 10.248505
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.3934484
• LogD (pH = 7.4): 4.3928638
• Log P: 4.3934574
• 摩尔折射率: 110.0464 cm^3
• 极化性: 38.402405 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.47
• LOG S: -4.83
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 4