(3S)-3-{[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}azepan-2-one

• ChemBase编号: 429135
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c12c(c(cc(n1)CN[C@@H]1C(=O)NCCCC1)O)c(ccc2C)C
• Canonical SMILES: O=C1NCCCC[C@@H]1NCc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C18H23N3O2/c1-11-6-7-12(2)17-16(11)15(22)9-13(21-17)10-20-14-5-3-4-8-19-18(14)23/h6-7,9,14,20H,3-5,8,10H2,1-2H3,(H,19,23)(H,21,22)/t14-/m0/s1
• InChIKey: RYRDKKCSBHATGQ-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-{[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}azepan-2-one
• IUPAC传统名: (3S)-3-{[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}azepan-2-one
• 别名: (3S)-3-{[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}azepan-2-one

理论计算性质

JChem

• Acid pKa: 10.361884
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.80472034
• LogD (pH = 7.4): 2.2545278
• Log P: 2.451038
• 摩尔折射率: 89.4592 cm^3
• 极化性: 35.975777 Å^3
• 极化表面积: 74.25 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: 3
• Log P: 1.79
• LOG S: -3.01
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3