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

• ChemBase编号: 455596
• 分子式: C16H17ClFN3O2
• 平均质量: 337.7764832
• 单一同位素质量: 337.0993327
• SMILES: c1(noc2c1CCCC2)CN(C(=O)Nc1c(cc(cc1)F)Cl)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)NC(=O)N(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C16H17ClFN3O2/c1-21(9-14-11-4-2-3-5-15(11)23-20-14)16(22)19-13-7-6-10(18)8-12(13)17/h6-8H,2-5,9H2,1H3,(H,19,22)
• InChIKey: UAANNVXQOHJGRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.200737
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4583466
• LogD (pH = 7.4): 3.4583411
• Log P: 3.4583476
• 摩尔折射率: 87.4584 cm^3
• 极化性: 31.913355 Å^3
• 极化表面积: 58.37 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: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.8
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3