1-[3-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)-2,4,6-trimethylphenyl]ethan-1-one

• ChemBase编号: 711326
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: c1(c(c(cc(c1C(=O)C)C)C)CN1CC(CN(C)C)COCC1)C
• Canonical SMILES: CN(CC1COCCN(C1)Cc1c(C)cc(c(c1C)C(=O)C)C)C
• InChI: InChI=1S/C20H32N2O2/c1-14-9-15(2)20(17(4)23)16(3)19(14)12-22-7-8-24-13-18(11-22)10-21(5)6/h9,18H,7-8,10-13H2,1-6H3
• InChIKey: YFKLYJZNRVEFBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)-2,4,6-trimethylphenyl]ethan-1-one
• IUPAC传统名: 1-[3-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)-2,4,6-trimethylphenyl]ethanone
• 别名: 1-[3-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)-2,4,6-trimethylphenyl]ethanone

理论计算性质

JChem

• Acid pKa: 16.41832
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.203803
• LogD (pH = 7.4): 1.2305293
• Log P: 2.8664842
• 摩尔折射率: 101.7781 cm^3
• 极化性: 38.95497 Å^3
• 极化表面积: 32.78 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: 3.12
• LOG S: -3.28
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5