[(4-methanesulfonylphenyl)methyl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 836998
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2ncccc2)CC2OCCC2)cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C19H24N2O3S/c1-25(22,23)19-9-7-16(8-10-19)13-21(15-18-6-4-12-24-18)14-17-5-2-3-11-20-17/h2-3,5,7-11,18H,4,6,12-15H2,1H3
• InChIKey: ILNASVFBLIPBLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methanesulfonylphenyl)methyl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: [(4-methanesulfonylphenyl)methyl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• 别名: 1-[4-(methylsulfonyl)phenyl]-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5663116
• LogD (pH = 7.4): 1.7587106
• Log P: 1.7618127
• 摩尔折射率: 98.7925 cm^3
• 极化性: 39.37402 Å^3
• 极化表面积: 59.5 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: 5
• 质子供体: 0
• Log P: 0.75
• LOG S: -0.16
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 7