1-[(3S)-3-ethylmorpholin-4-yl]-2-[(3-methoxyphenyl)sulfanyl]ethan-1-one

• ChemBase编号: 707701
• 分子式: C15H21NO3S
• 平均质量: 295.39714
• 单一同位素质量: 295.12421454
• SMILES: N1(C(=O)CSc2cc(OC)ccc2)[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1C(=O)CSc1cccc(c1)OC
• InChI: InChI=1S/C15H21NO3S/c1-3-12-10-19-8-7-16(12)15(17)11-20-14-6-4-5-13(9-14)18-2/h4-6,9,12H,3,7-8,10-11H2,1-2H3/t12-/m0/s1
• InChIKey: LQSPAURBVGJJFT-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S)-3-ethylmorpholin-4-yl]-2-[(3-methoxyphenyl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(3S)-3-ethylmorpholin-4-yl]-2-[(3-methoxyphenyl)sulfanyl]ethanone
• 别名: (3S)-3-ethyl-4-{[(3-methoxyphenyl)thio]acetyl}morpholine

理论计算性质

JChem

• Acid pKa: 18.767172
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9714476
• LogD (pH = 7.4): 1.9714476
• Log P: 1.9714476
• 摩尔折射率: 81.1452 cm^3
• 极化性: 31.799746 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.81
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5