{[4-(3-methoxybenzenesulfonyl)-1,4-oxazepan-6-yl]methyl}dimethylamine

• ChemBase编号: 784647
• 分子式: C15H24N2O4S
• 平均质量: 328.42706
• 单一同位素质量: 328.14567826
• SMILES: S(=O)(=O)(N1CC(CN(C)C)COCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)S(=O)(=O)N1CCOCC(C1)CN(C)C
• InChI: InChI=1S/C15H24N2O4S/c1-16(2)10-13-11-17(7-8-21-12-13)22(18,19)15-6-4-5-14(9-15)20-3/h4-6,9,13H,7-8,10-12H2,1-3H3
• InChIKey: OXHGTEUZXCWORL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(3-methoxybenzenesulfonyl)-1,4-oxazepan-6-yl]methyl}dimethylamine
• IUPAC传统名: {[4-(3-methoxybenzenesulfonyl)-1,4-oxazepan-6-yl]methyl}dimethylamine
• 别名: ({4-[(3-methoxyphenyl)sulfonyl]-1,4-oxazepan-6-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5726442
• LogD (pH = 7.4): -1.0931345
• Log P: 0.72288734
• 摩尔折射率: 86.1235 cm^3
• 极化性: 34.365658 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.05
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4