[2-(2,3-dimethylphenoxy)ethyl][(4-methanesulfonylmorpholin-2-yl)methyl]amine

• ChemBase编号: 577700
• 分子式: C16H26N2O4S
• 平均质量: 342.45364
• 单一同位素质量: 342.16132832
• SMILES: S(=O)(=O)(N1CC(OCC1)CNCCOc1c(c(ccc1)C)C)C
• Canonical SMILES: Cc1cccc(c1C)OCCNCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C16H26N2O4S/c1-13-5-4-6-16(14(13)2)22-9-7-17-11-15-12-18(8-10-21-15)23(3,19)20/h4-6,15,17H,7-12H2,1-3H3
• InChIKey: UFJYWLHHKXAEID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2,3-dimethylphenoxy)ethyl][(4-methanesulfonylmorpholin-2-yl)methyl]amine
• IUPAC传统名: [2-(2,3-dimethylphenoxy)ethyl][(4-methanesulfonylmorpholin-2-yl)methyl]amine
• 别名: 2-(2,3-dimethylphenoxy)-N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9350557
• LogD (pH = 7.4): -0.40505886
• Log P: 1.0598582
• 摩尔折射率: 89.964 cm^3
• 极化性: 36.0903 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -2.67
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6