2-(3-chloro-4-hydroxyphenyl)-1-[(3S)-3-ethylmorpholin-4-yl]ethan-1-one

• ChemBase编号: 632194
• 分子式: C14H18ClNO3
• 平均质量: 283.75062
• 单一同位素质量: 283.09752112
• SMILES: C(=O)(N1[C@H](COCC1)CC)Cc1cc(c(cc1)O)Cl
• Canonical SMILES: CC[C@H]1COCCN1C(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C14H18ClNO3/c1-2-11-9-19-6-5-16(11)14(18)8-10-3-4-13(17)12(15)7-10/h3-4,7,11,17H,2,5-6,8-9H2,1H3/t11-/m0/s1
• InChIKey: TVFNKEXDNHAQHM-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-1-[(3S)-3-ethylmorpholin-4-yl]ethan-1-one
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-1-[(3S)-3-ethylmorpholin-4-yl]ethanone
• 别名: 2-chloro-4-{2-[(3S)-3-ethylmorpholin-4-yl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 7.9332542
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2708924
• LogD (pH = 7.4): 2.1617846
• Log P: 2.27248
• 摩尔折射率: 73.7842 cm^3
• 极化性: 28.75625 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -2.59
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3