2-{4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl}-5-methoxy-4H-pyran-4-one

• ChemBase编号: 339324
• 分子式: C16H24N2O5
• 平均质量: 324.37216
• 单一同位素质量: 324.16852188
• SMILES: c1(cc(=O)c(co1)OC)C(=O)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1CCCC(CC1)(O)CN(C)C
• InChI: InChI=1S/C16H24N2O5/c1-17(2)11-16(21)5-4-7-18(8-6-16)15(20)13-9-12(19)14(22-3)10-23-13/h9-10,21H,4-8,11H2,1-3H3
• InChIKey: BNZJNOLIWNPPME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl}-5-methoxy-4H-pyran-4-one
• IUPAC传统名: 2-{4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl}-5-methoxypyran-4-one
• 别名: 2-({4-[(dimethylamino)methyl]-4-hydroxy-1-azepanyl}carbonyl)-5-methoxy-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 14.369459
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3534145
• LogD (pH = 7.4): -1.5984352
• Log P: -0.4969459
• 摩尔折射率: 87.8526 cm^3
• 极化性: 33.1273 Å^3
• 极化表面积: 79.31 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: 6
• 质子供体: 1
• Log P: -1.44
• LOG S: -1.65
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 4