[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl](methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine

• ChemBase编号: 561215
• 分子式: C16H23ClN4O
• 平均质量: 322.83302
• 单一同位素质量: 322.15603906
• SMILES: c1(c(n(nc1CC)C)Cl)CN(Cc1noc2c1CCCC2)C
• Canonical SMILES: CCc1nn(c(c1CN(Cc1noc2c1CCCC2)C)Cl)C
• InChI: InChI=1S/C16H23ClN4O/c1-4-13-12(16(17)21(3)18-13)9-20(2)10-14-11-7-5-6-8-15(11)22-19-14/h4-10H2,1-3H3
• InChIKey: BPFNNZFTWWACDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl](methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• IUPAC传统名: [(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl](methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• 别名: 1-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5890045
• LogD (pH = 7.4): 2.8751073
• Log P: 2.8803022
• 摩尔折射率: 100.5745 cm^3
• 极化性: 33.532646 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.23
• LOG S: -3.31
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5