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

• ChemBase编号: 429360
• 分子式: C18H15N5O2S
• 平均质量: 365.409
• 单一同位素质量: 365.09464575
• SMILES: n1c(NC(=O)N(Cc2nc3c(o2)cccc3)C)snc1c1ccccc1
• Canonical SMILES: O=C(N(Cc1nc2c(o1)cccc2)C)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C18H15N5O2S/c1-23(11-15-19-13-9-5-6-10-14(13)25-15)18(24)21-17-20-16(22-26-17)12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,20,21,22,24)
• InChIKey: QIUBQLXJNWLQAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.211282
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1292276
• LogD (pH = 7.4): 4.1285906
• Log P: 4.129237
• 摩尔折射率: 109.9019 cm^3
• 极化性: 38.479588 Å^3
• 极化表面积: 84.15 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: 1
• Log P: 2.77
• LOG S: -4.23
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4