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

• ChemBase编号: 746708
• 分子式: C18H22N2O
• 平均质量: 282.38008
• 单一同位素质量: 282.17321333
• SMILES: c12c(OCCC(C1)CN(Cc1cnccc1)C)cccc2
• Canonical SMILES: CN(Cc1cccnc1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H22N2O/c1-20(14-16-5-4-9-19-12-16)13-15-8-10-21-18-7-3-2-6-17(18)11-15/h2-7,9,12,15H,8,10-11,13-14H2,1H3
• InChIKey: OXOYHXLSSMYCMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(pyridin-3-ylmethyl)(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine
• IUPAC传统名: methyl(pyridin-3-ylmethyl)(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine
• 别名: N-methyl-1-pyridin-3-yl-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): -0.385774
• LogD (pH = 7.4): 1.126514
• Log P: 2.8884418
• 摩尔折射率: 85.6156 cm^3
• 极化性: 33.33566 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.25
• LOG S: -1.73
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4