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

• ChemBase编号: 676449
• 分子式: C15H24N2O
• 平均质量: 248.36386
• 单一同位素质量: 248.1888634
• SMILES: c12c(OCCC(C1)CN(CCNC)C)cccc2
• Canonical SMILES: CNCCN(CC1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C15H24N2O/c1-16-8-9-17(2)12-13-7-10-18-15-6-4-3-5-14(15)11-13/h3-6,13,16H,7-12H2,1-2H3
• InChIKey: YFGWSZVFHYJSDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(methylamino)ethyl](2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine
• IUPAC传统名: methyl[2-(methylamino)ethyl](2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine
• 别名: N,N'-dimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.758243
• LogD (pH = 7.4): -0.6571336
• Log P: 2.0172377
• 摩尔折射率: 75.8843 cm^3
• 极化性: 29.850683 Å^3
• 极化表面积: 24.5 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: 1
• Log P: 2.57
• LOG S: -2.2
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 5