N-(1-hydroxybutan-2-yl)-3-(methylsulfanyl)-N-(pyridin-2-ylmethyl)propanamide

• ChemBase编号: 484452
• 分子式: C14H22N2O2S
• 平均质量: 282.40168
• 单一同位素质量: 282.14019895
• SMILES: N(C(=O)CCSC)(Cc1ncccc1)C(CO)CC
• Canonical SMILES: CSCCC(=O)N(C(CO)CC)Cc1ccccn1
• InChI: InChI=1S/C14H22N2O2S/c1-3-13(11-17)16(14(18)7-9-19-2)10-12-6-4-5-8-15-12/h4-6,8,13,17H,3,7,9-11H2,1-2H3
• InChIKey: BRGRZHRNHAQMFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-3-(methylsulfanyl)-N-(pyridin-2-ylmethyl)propanamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-3-(methylsulfanyl)-N-(pyridin-2-ylmethyl)propanamide
• 别名: N-[1-(hydroxymethyl)propyl]-3-(methylthio)-N-(pyridin-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.094273
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2948029
• LogD (pH = 7.4): 1.3122478
• Log P: 1.3124751
• 摩尔折射率: 78.5091 cm^3
• 极化性: 30.889305 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.18
• LOG S: -0.97
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 8