3-(methylsulfanyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide

• ChemBase编号: 355686
• 分子式: C15H22N2O2S
• 平均质量: 294.41238
• 单一同位素质量: 294.14019895
• SMILES: N(C(=O)CCSC)(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: CSCCC(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C15H22N2O2S/c1-20-10-7-15(18)17(12-14-6-4-9-19-14)11-13-5-2-3-8-16-13/h2-3,5,8,14H,4,6-7,9-12H2,1H3
• InChIKey: JTXANESFGXFCQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methylsulfanyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide
• IUPAC传统名: 3-(methylsulfanyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide
• 别名: 3-(methylthio)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4643838
• LogD (pH = 7.4): 1.4818412
• Log P: 1.4820687
• 摩尔折射率: 81.5287 cm^3
• 极化性: 32.07546 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.51
• LOG S: -1.34
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7