2-{2-[(3S)-3-ethylmorpholin-4-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one

• ChemBase编号: 613691
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: C1(=C(CCC1=O)c1ccccc1)CC(=O)N1[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1C(=O)CC1=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C19H23NO3/c1-2-15-13-23-11-10-20(15)19(22)12-17-16(8-9-18(17)21)14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3/t15-/m0/s1
• InChIKey: ZTQLVROFSAQLMP-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3S)-3-ethylmorpholin-4-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one
• IUPAC传统名: 2-{2-[(3S)-3-ethylmorpholin-4-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one
• 别名: 2-{2-[(3S)-3-ethylmorpholin-4-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one

理论计算性质

JChem

• Acid pKa: 17.103804
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4382312
• LogD (pH = 7.4): 2.4382315
• Log P: 2.4382315
• 摩尔折射率: 89.3731 cm^3
• 极化性: 34.612507 Å^3
• 极化表面积: 46.61 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: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.14
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4