1-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 755108
• 分子式: C15H21NO3S
• 平均质量: 295.39714
• 单一同位素质量: 295.12421454
• SMILES: N1(C(=O)CSC)CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: CSCC(=O)N1CCOC(C1)Cc1cccc(c1)OC
• InChI: InChI=1S/C15H21NO3S/c1-18-13-5-3-4-12(8-13)9-14-10-16(6-7-19-14)15(17)11-20-2/h3-5,8,14H,6-7,9-11H2,1-2H3
• InChIKey: KLOOWKJZFJQUHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}-2-(methylsulfanyl)ethanone
• 别名: 2-(3-methoxybenzyl)-4-[(methylthio)acetyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7273681
• LogD (pH = 7.4): 1.7273681
• Log P: 1.7273681
• 摩尔折射率: 81.315 cm^3
• 极化性: 31.81539 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: 2.22
• LOG S: -2.22
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3