3-{6-[(dimethylamino)methyl]-1,4-oxazepane-4-carbonyl}-2-methylphenol

• ChemBase编号: 699939
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: C(=O)(N1CC(CN(C)C)COCC1)c1c(c(O)ccc1)C
• Canonical SMILES: CN(CC1COCCN(C1)C(=O)c1cccc(c1C)O)C
• InChI: InChI=1S/C16H24N2O3/c1-12-14(5-4-6-15(12)19)16(20)18-7-8-21-11-13(10-18)9-17(2)3/h4-6,13,19H,7-11H2,1-3H3
• InChIKey: SRFCCJHFZKSETF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{6-[(dimethylamino)methyl]-1,4-oxazepane-4-carbonyl}-2-methylphenol
• IUPAC传统名: 3-{6-[(dimethylamino)methyl]-1,4-oxazepane-4-carbonyl}-2-methylphenol
• 别名: 3-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}carbonyl)-2-methylphenol

理论计算性质

JChem

• Acid pKa: 9.550356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9557012
• LogD (pH = 7.4): -0.47412625
• Log P: 0.74183315
• 摩尔折射率: 83.6029 cm^3
• 极化性: 31.756947 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -2.29
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3