2-(dimethylamino)-2-(2-methylphenyl)-1-(1,4-oxazepan-4-yl)ethan-1-one

• ChemBase编号: 691952
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: C(=O)(C(c1c(C)cccc1)N(C)C)N1CCCOCC1
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)N1CCOCCC1)C
• InChI: InChI=1S/C16H24N2O2/c1-13-7-4-5-8-14(13)15(17(2)3)16(19)18-9-6-11-20-12-10-18/h4-5,7-8,15H,6,9-12H2,1-3H3
• InChIKey: SUFPMANWCWWWFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-methylphenyl)-1-(1,4-oxazepan-4-yl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(2-methylphenyl)-1-(1,4-oxazepan-4-yl)ethanone
• 别名: N,N-dimethyl-1-(2-methylphenyl)-2-(1,4-oxazepan-4-yl)-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.34350273
• LogD (pH = 7.4): 1.2729678
• Log P: 1.5998724
• 摩尔折射率: 81.0273 cm^3
• 极化性: 31.36013 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.66
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3