4-[(dimethylamino)methyl]-1-{[4-(furan-2-yl)phenyl]methyl}azepan-4-ol

• ChemBase编号: 527245
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: c1(occc1)c1ccc(CN2CCC(CN(C)C)(O)CCC2)cc1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)Cc1ccc(cc1)c1ccco1)C
• InChI: InChI=1S/C20H28N2O2/c1-21(2)16-20(23)10-4-12-22(13-11-20)15-17-6-8-18(9-7-17)19-5-3-14-24-19/h3,5-9,14,23H,4,10-13,15-16H2,1-2H3
• InChIKey: GPAPYYIPRUMVQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-{[4-(furan-2-yl)phenyl]methyl}azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-{[4-(furan-2-yl)phenyl]methyl}azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-[4-(2-furyl)benzyl]-4-azepanol

理论计算性质

JChem

• 摩尔折射率: 98.4054 cm^3
• 极化性: 39.546154 Å^3
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.370428
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.0568094
• LogD (pH = 7.4): -1.159374
• Log P: 2.39995

Provided by Chembridge

• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.64