4-{[2-(cyclohexylmethyl)morpholin-4-yl]methyl}-N-methylbenzene-1-sulfonamide

• ChemBase编号: 471504
• 分子式: C19H30N2O3S
• 平均质量: 366.5181
• 单一同位素质量: 366.19771383
• SMILES: S(=O)(=O)(c1ccc(CN2CC(OCC2)CC2CCCCC2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN1CCOC(C1)CC1CCCCC1
• InChI: InChI=1S/C19H30N2O3S/c1-20-25(22,23)19-9-7-17(8-10-19)14-21-11-12-24-18(15-21)13-16-5-3-2-4-6-16/h7-10,16,18,20H,2-6,11-15H2,1H3
• InChIKey: IXQGBTFCIHIGTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(cyclohexylmethyl)morpholin-4-yl]methyl}-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-{[2-(cyclohexylmethyl)morpholin-4-yl]methyl}-N-methylbenzenesulfonamide
• 别名: 4-{[2-(cyclohexylmethyl)-4-morpholinyl]methyl}-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.175468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1678658
• LogD (pH = 7.4): 3.0295253
• Log P: 3.0665143
• 摩尔折射率: 100.823 cm^3
• 极化性: 40.296913 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: 3.01
• LOG S: -3.44
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5