({4-[(5-ethylpyridin-2-yl)methyl]-1,4-oxazepan-6-yl}methyl)dimethylamine

• ChemBase编号: 645348
• 分子式: C16H27N3O
• 平均质量: 277.40508
• 单一同位素质量: 277.2154125
• SMILES: N1(CC(CN(C)C)COCC1)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCOCC(C1)CN(C)C
• InChI: InChI=1S/C16H27N3O/c1-4-14-5-6-16(17-9-14)12-19-7-8-20-13-15(11-19)10-18(2)3/h5-6,9,15H,4,7-8,10-13H2,1-3H3
• InChIKey: VGHUQYKTXZQCHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[(5-ethylpyridin-2-yl)methyl]-1,4-oxazepan-6-yl}methyl)dimethylamine
• IUPAC传统名: ({4-[(5-ethylpyridin-2-yl)methyl]-1,4-oxazepan-6-yl}methyl)dimethylamine
• 别名: ({4-[(5-ethylpyridin-2-yl)methyl]-1,4-oxazepan-6-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2356365
• LogD (pH = 7.4): -0.622317
• Log P: 1.5903621
• 摩尔折射率: 83.2148 cm^3
• 极化性: 32.63307 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -0.44
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5