2-(methylsulfanyl)-N-(pyridin-2-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

• ChemBase编号: 682759
• 分子式: C19H22N2OS
• 平均质量: 326.45578
• 单一同位素质量: 326.14528433
• SMILES: N(C1c2c(CCC1)cccc2)(C(=O)CSC)Cc1ncccc1
• Canonical SMILES: CSCC(=O)N(C1CCCc2c1cccc2)Cc1ccccn1
• InChI: InChI=1S/C19H22N2OS/c1-23-14-19(22)21(13-16-9-4-5-12-20-16)18-11-6-8-15-7-2-3-10-17(15)18/h2-5,7,9-10,12,18H,6,8,11,13-14H2,1H3
• InChIKey: OOPHFUUHKGKWMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-N-(pyridin-2-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• IUPAC传统名: 2-(methylsulfanyl)-N-(pyridin-2-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• 别名: 2-(methylthio)-N-(2-pyridinylmethyl)-N-(1,2,3,4-tetrahydro-1-naphthalenyl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3145182
• LogD (pH = 7.4): 3.33195
• Log P: 3.332177
• 摩尔折射率: 95.4674 cm^3
• 极化性: 37.224728 Å^3
• 极化表面积: 33.2 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: 2.91
• LOG S: -3.28
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4