(3S)-3-[({2-[4-(morpholin-4-yl)butoxy]phenyl}methyl)amino]azepan-2-one

• ChemBase编号: 506282
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C1(=O)NCCCC[C@@H]1NCc1c(OCCCCN2CCOCC2)cccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1NCc1ccccc1OCCCCN1CCOCC1
• InChI: InChI=1S/C21H33N3O3/c25-21-19(8-3-4-10-22-21)23-17-18-7-1-2-9-20(18)27-14-6-5-11-24-12-15-26-16-13-24/h1-2,7,9,19,23H,3-6,8,10-17H2,(H,22,25)/t19-/m0/s1
• InChIKey: NQRUJLKEVMVWIG-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-[({2-[4-(morpholin-4-yl)butoxy]phenyl}methyl)amino]azepan-2-one
• IUPAC传统名: (3S)-3-[({2-[4-(morpholin-4-yl)butoxy]phenyl}methyl)amino]azepan-2-one
• 别名: (3S)-3-{[2-(4-morpholin-4-ylbutoxy)benzyl]amino}azepan-2-one

理论计算性质

JChem

• Acid pKa: 14.216223
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7223306
• LogD (pH = 7.4): 0.65900373
• Log P: 1.7084291
• 摩尔折射率: 107.0636 cm^3
• 极化性: 42.120285 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.77
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9