(3S)-3-({[3-chloro-5-ethoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}amino)azepan-2-one

• ChemBase编号: 848854
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: c1(c(cc(cc1OCC)CN[C@@H]1C(=O)NCCCC1)Cl)OCC=C
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1OCC)CN[C@H]1CCCCNC1=O
• InChI: InChI=1S/C18H25ClN2O3/c1-3-9-24-17-14(19)10-13(11-16(17)23-4-2)12-21-15-7-5-6-8-20-18(15)22/h3,10-11,15,21H,1,4-9,12H2,2H3,(H,20,22)/t15-/m0/s1
• InChIKey: UNZDCUCURGHOQB-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-({[3-chloro-5-ethoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}amino)azepan-2-one
• IUPAC传统名: (3S)-3-({[3-chloro-5-ethoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}amino)azepan-2-one
• 别名: (3S)-3-{[4-(allyloxy)-3-chloro-5-ethoxybenzyl]amino}azepan-2-one

理论计算性质

JChem

• 摩尔折射率: 95.6393 cm^3
• 极化性: 37.43996 Å^3
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.029249
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3019737
• LogD (pH = 7.4): 2.0335016
• Log P: 2.8653936

Provided by Chembridge

• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2
• Log P: 3.21
• LOG S: -4.51