[(1-ethyl-1H-pyrazol-4-yl)methyl](methyl)(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine

• ChemBase编号: 507964
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1(cn(nc1)CC)CN(CC1Cc2c(OCC1)cccc2)C
• Canonical SMILES: CCn1ncc(c1)CN(CC1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C18H25N3O/c1-3-21-14-16(11-19-21)13-20(2)12-15-8-9-22-18-7-5-4-6-17(18)10-15/h4-7,11,14-15H,3,8-10,12-13H2,1-2H3
• InChIKey: WGOJKEUJXFQTOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-pyrazol-4-yl)methyl](methyl)(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine
• IUPAC传统名: [(1-ethylpyrazol-4-yl)methyl](methyl)(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine
• 别名: 1-(1-ethyl-1H-pyrazol-4-yl)-N-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.29501557
• LogD (pH = 7.4): 1.3119622
• Log P: 2.8907824
• 摩尔折射率: 101.4245 cm^3
• 极化性: 34.62607 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 3.23
• LOG S: -3.13
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5