(2-methoxyethyl)(methyl)(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine

• ChemBase编号: 633727
• 分子式: C15H23NO2
• 平均质量: 249.34862
• 单一同位素质量: 249.17287898
• SMILES: c12c(OCCC(C1)CN(CCOC)C)cccc2
• Canonical SMILES: COCCN(CC1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C15H23NO2/c1-16(8-10-17-2)12-13-7-9-18-15-6-4-3-5-14(15)11-13/h3-6,13H,7-12H2,1-2H3
• InChIKey: JWHVKGSJXKGARF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)(methyl)(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine
• IUPAC传统名: (2-methoxyethyl)(methyl)(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine
• 别名: (2-methoxyethyl)methyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.034998
• LogD (pH = 7.4): 0.294203
• Log P: 2.3346655
• 摩尔折射率: 74.2034 cm^3
• 极化性: 28.996717 Å^3
• 极化表面积: 21.7 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: 2.01
• LOG S: -1.73
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 5