[(4-methanesulfonylphenyl)methyl][(3-methoxyphenyl)methyl](prop-2-en-1-yl)amine

• ChemBase编号: 453863
• 分子式: C19H23NO3S
• 平均质量: 345.45582
• 单一同位素质量: 345.1398646
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2cc(OC)ccc2)CC=C)cc1)C
• Canonical SMILES: C=CCN(Cc1cccc(c1)OC)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C19H23NO3S/c1-4-12-20(15-17-6-5-7-18(13-17)23-2)14-16-8-10-19(11-9-16)24(3,21)22/h4-11,13H,1,12,14-15H2,2-3H3
• InChIKey: BIYXSJNUICTMGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methanesulfonylphenyl)methyl][(3-methoxyphenyl)methyl](prop-2-en-1-yl)amine
• IUPAC传统名: [(4-methanesulfonylphenyl)methyl][(3-methoxyphenyl)methyl]prop-2-en-1-ylamine
• 别名: N-(3-methoxybenzyl)-N-[4-(methylsulfonyl)benzyl]prop-2-en-1-amine

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2386866
• LogD (pH = 7.4): 3.023771
• Log P: 3.0530028
• 摩尔折射率: 98.8428 cm^3
• 极化性: 38.90574 Å^3
• 极化表面积: 46.61 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: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.1
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 8