3-(methylsulfanyl)-1-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]propan-1-one

• ChemBase编号: 649849
• 分子式: C19H23NO2S
• 平均质量: 329.45642
• 单一同位素质量: 329.14494998
• SMILES: N1(C(=O)CCSC)CC(Cc2c3c(ccc2)cccc3)OCC1
• Canonical SMILES: CSCCC(=O)N1CCOC(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C19H23NO2S/c1-23-12-9-19(21)20-10-11-22-17(14-20)13-16-7-4-6-15-5-2-3-8-18(15)16/h2-8,17H,9-14H2,1H3
• InChIKey: IGOJFVWZMHEZPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methylsulfanyl)-1-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]propan-1-one
• IUPAC传统名: 3-(methylsulfanyl)-1-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]propan-1-one
• 别名: 4-[3-(methylthio)propanoyl]-2-(1-naphthylmethyl)morpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3190846
• LogD (pH = 7.4): 3.319085
• Log P: 3.319085
• 摩尔折射率: 95.903 cm^3
• 极化性: 38.665554 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 3.74
• LOG S: -4.06
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4