N-(2-{4-[(2-methylphenyl)methyl]morpholin-2-yl}ethyl)cyclopropanesulfonamide

• ChemBase编号: 563868
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: S(=O)(=O)(C1CC1)NCCC1OCCN(Cc2c(C)cccc2)C1
• Canonical SMILES: Cc1ccccc1CN1CCOC(C1)CCNS(=O)(=O)C1CC1
• InChI: InChI=1S/C17H26N2O3S/c1-14-4-2-3-5-15(14)12-19-10-11-22-16(13-19)8-9-18-23(20,21)17-6-7-17/h2-5,16-18H,6-13H2,1H3
• InChIKey: FCQHQRNUKMUOII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[(2-methylphenyl)methyl]morpholin-2-yl}ethyl)cyclopropanesulfonamide
• IUPAC传统名: N-(2-{4-[(2-methylphenyl)methyl]morpholin-2-yl}ethyl)cyclopropanesulfonamide
• 别名: N-{2-[4-(2-methylbenzyl)morpholin-2-yl]ethyl}cyclopropanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.457802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24901812
• LogD (pH = 7.4): 1.5080302
• Log P: 1.6161349
• 摩尔折射率: 91.7054 cm^3
• 极化性: 36.58164 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -1.74
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6