N-(2-{4-[(3,4-dimethylphenyl)methyl]morpholin-2-yl}ethyl)methanesulfonamide

• ChemBase编号: 524108
• 分子式: C16H26N2O3S
• 平均质量: 326.45424
• 单一同位素质量: 326.1664137
• SMILES: S(=O)(=O)(NCCC1OCCN(Cc2cc(c(cc2)C)C)C1)C
• Canonical SMILES: Cc1ccc(cc1C)CN1CCOC(C1)CCNS(=O)(=O)C
• InChI: InChI=1S/C16H26N2O3S/c1-13-4-5-15(10-14(13)2)11-18-8-9-21-16(12-18)6-7-17-22(3,19)20/h4-5,10,16-17H,6-9,11-12H2,1-3H3
• InChIKey: GWGCSRAEJYDTPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[(3,4-dimethylphenyl)methyl]morpholin-2-yl}ethyl)methanesulfonamide
• IUPAC传统名: N-(2-{4-[(3,4-dimethylphenyl)methyl]morpholin-2-yl}ethyl)methanesulfonamide
• 别名: N-{2-[4-(3,4-dimethylbenzyl)morpholin-2-yl]ethyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.603981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1556336
• LogD (pH = 7.4): 1.2841666
• Log P: 1.3596133
• 摩尔折射率: 89.2878 cm^3
• 极化性: 35.39041 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -1.73
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5