{[3-(methylsulfanyl)phenyl]methyl}(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 452332
• 分子式: C19H24N2OS
• 平均质量: 328.47166
• 单一同位素质量: 328.1609344
• SMILES: N(Cc1cc(SC)ccc1)(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: CSc1cccc(c1)CN(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C19H24N2OS/c1-23-19-6-2-4-17(12-19)14-21(15-18-5-3-11-22-18)13-16-7-9-20-10-8-16/h2,4,6-10,12,18H,3,5,11,13-15H2,1H3
• InChIKey: NWIPCQZJKQZLME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(methylsulfanyl)phenyl]methyl}(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[3-(methylsulfanyl)phenyl]methyl}(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• 别名: 1-[3-(methylthio)phenyl]-N-(pyridin-4-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0755588
• LogD (pH = 7.4): 2.8301854
• Log P: 3.4682493
• 摩尔折射率: 98.07 cm^3
• 极化性: 38.305267 Å^3
• 极化表面积: 25.36 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: 2.96
• LOG S: -1.81
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 7