dimethyl({4-[(2-methylnaphthalen-1-yl)methyl]-1,4-oxazepan-6-yl}methyl)amine

• ChemBase编号: 444266
• 分子式: C20H28N2O
• 平均质量: 312.44912
• 单一同位素质量: 312.22016353
• SMILES: c1(c2c(ccc1C)cccc2)CN1CC(CN(C)C)COCC1
• Canonical SMILES: CN(CC1COCCN(C1)Cc1c(C)ccc2c1cccc2)C
• InChI: InChI=1S/C20H28N2O/c1-16-8-9-18-6-4-5-7-19(18)20(16)14-22-10-11-23-15-17(13-22)12-21(2)3/h4-9,17H,10-15H2,1-3H3
• InChIKey: KBZMGSFRWJZTEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-[(2-methylnaphthalen-1-yl)methyl]-1,4-oxazepan-6-yl}methyl)amine
• IUPAC传统名: dimethyl({4-[(2-methylnaphthalen-1-yl)methyl]-1,4-oxazepan-6-yl}methyl)amine
• 别名: N,N-dimethyl-1-{4-[(2-methyl-1-naphthyl)methyl]-1,4-oxazepan-6-yl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1899245
• LogD (pH = 7.4): 0.4134046
• Log P: 3.2714705
• 摩尔折射率: 97.7431 cm^3
• 极化性: 39.293236 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.98
• LOG S: -3.87
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4