3-(methylsulfanyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide

• ChemBase编号: 743093
• 分子式: C15H21NO2S
• 平均质量: 279.39774
• 单一同位素质量: 279.12929992
• SMILES: C(=O)(NCC1Cc2c(OCC1)cccc2)CCSC
• Canonical SMILES: CSCCC(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C15H21NO2S/c1-19-9-7-15(17)16-11-12-6-8-18-14-5-3-2-4-13(14)10-12/h2-5,12H,6-11H2,1H3,(H,16,17)
• InChIKey: GMYBPYOVFKVODG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methylsulfanyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide
• IUPAC传统名: 3-(methylsulfanyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide
• 别名: 3-(methylthio)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.777215
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4430027
• LogD (pH = 7.4): 2.4430027
• Log P: 2.4430027
• 摩尔折射率: 79.6156 cm^3
• 极化性: 31.115065 Å^3
• 极化表面积: 38.33 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: 1
• Log P: 2.58
• LOG S: -3.44
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5