1-(5-fluoropyridin-3-yl)-3-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea

• ChemBase编号: 844649
• 分子式: C15H17FN4O2
• 平均质量: 304.3194832
• 单一同位素质量: 304.13355402
• SMILES: c1(noc2c1CCCC2)CN(C(=O)Nc1cc(F)cnc1)C
• Canonical SMILES: Fc1cncc(c1)NC(=O)N(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C15H17FN4O2/c1-20(15(21)18-11-6-10(16)7-17-8-11)9-13-12-4-2-3-5-14(12)22-19-13/h6-8H,2-5,9H2,1H3,(H,18,21)
• InChIKey: IDHVOUGQHGFEDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-fluoropyridin-3-yl)-3-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea
• IUPAC传统名: 1-(5-fluoropyridin-3-yl)-3-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea
• 别名: N'-(5-fluoropyridin-3-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.774522
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6365387
• LogD (pH = 7.4): 1.6366119
• Log P: 1.6366305
• 摩尔折射率: 80.4967 cm^3
• 极化性: 29.115534 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.87
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3