2-ethyl-2-{[methyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]methyl}butan-1-ol

• ChemBase编号: 443787
• 分子式: C19H31NO2
• 平均质量: 305.45494
• 单一同位素质量: 305.23547924
• SMILES: c12c(OCCC(C1)CN(CC(CO)(CC)CC)C)cccc2
• Canonical SMILES: CCC(CN(CC1CCOc2c(C1)cccc2)C)(CO)CC
• InChI: InChI=1S/C19H31NO2/c1-4-19(5-2,15-21)14-20(3)13-16-10-11-22-18-9-7-6-8-17(18)12-16/h6-9,16,21H,4-5,10-15H2,1-3H3
• InChIKey: AXKFTFQFABWFSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-2-{[methyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]methyl}butan-1-ol
• IUPAC传统名: 2-ethyl-2-{[methyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]methyl}butan-1-ol
• 别名: 2-ethyl-2-{[methyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]methyl}butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.0723095
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15380628
• LogD (pH = 7.4): 1.0758184
• Log P: 3.6123114
• 摩尔折射率: 92.2789 cm^3
• 极化性: 36.301365 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.04
• LOG S: -3.87
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7