4-[(dimethylamino)methyl]-1-(3-methylfuran-2-carbonyl)azepan-4-ol

• ChemBase编号: 662293
• 分子式: C15H24N2O3
• 平均质量: 280.36266
• 单一同位素质量: 280.17869264
• SMILES: C(=O)(c1c(cco1)C)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1occc1C)C
• InChI: InChI=1S/C15H24N2O3/c1-12-5-10-20-13(12)14(18)17-8-4-6-15(19,7-9-17)11-16(2)3/h5,10,19H,4,6-9,11H2,1-3H3
• InChIKey: YOPRVHDYOWWENW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-(3-methylfuran-2-carbonyl)azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-(3-methylfuran-2-carbonyl)azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-(3-methyl-2-furoyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.3695
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.652836
• LogD (pH = 7.4): -1.1440806
• Log P: 0.62274176
• 摩尔折射率: 78.6395 cm^3
• 极化性: 29.805908 Å^3
• 极化表面积: 56.92 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: 0.65
• LOG S: -1.8
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 3