1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-4-[(dimethylamino)methyl]azepan-4-ol

• ChemBase编号: 426674
• 分子式: C19H32N2O3S
• 平均质量: 368.53398
• 单一同位素质量: 368.21336389
• SMILES: c1(c(cc(c(c1)OC)SC)OC)CN1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: COc1cc(SC)c(cc1CN1CCCC(CC1)(O)CN(C)C)OC
• InChI: InChI=1S/C19H32N2O3S/c1-20(2)14-19(22)7-6-9-21(10-8-19)13-15-11-17(24-4)18(25-5)12-16(15)23-3/h11-12,22H,6-10,13-14H2,1-5H3
• InChIKey: ZGGHFTFTXBKKGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-4-[(dimethylamino)methyl]azepan-4-ol
• IUPAC传统名: 1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-4-[(dimethylamino)methyl]azepan-4-ol
• 别名: 1-[2,5-dimethoxy-4-(methylthio)benzyl]-4-[(dimethylamino)methyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.370423
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8279936
• LogD (pH = 7.4): -0.74668294
• Log P: 2.0053527
• 摩尔折射率: 106.5636 cm^3
• 极化性: 41.608326 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.37
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7