1-[2-(aminomethyl)morpholin-4-yl]-2-{[(3,5-dimethylphenyl)methyl]sulfanyl}ethan-1-one

• ChemBase编号: 586030
• 分子式: C16H24N2O2S
• 平均质量: 308.43896
• 单一同位素质量: 308.15584902
• SMILES: N1(C(=O)CSCc2cc(cc(c2)C)C)CC(OCC1)CN
• Canonical SMILES: NCC1OCCN(C1)C(=O)CSCc1cc(C)cc(c1)C
• InChI: InChI=1S/C16H24N2O2S/c1-12-5-13(2)7-14(6-12)10-21-11-16(19)18-3-4-20-15(8-17)9-18/h5-7,15H,3-4,8-11,17H2,1-2H3
• InChIKey: RCLNBVLHZXVCSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(aminomethyl)morpholin-4-yl]-2-{[(3,5-dimethylphenyl)methyl]sulfanyl}ethan-1-one
• IUPAC传统名: 1-[2-(aminomethyl)morpholin-4-yl]-2-{[(3,5-dimethylphenyl)methyl]sulfanyl}ethanone
• 别名: 1-(4-{[(3,5-dimethylbenzyl)thio]acetyl}morpholin-2-yl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1937851
• LogD (pH = 7.4): 0.08710652
• Log P: 1.7224592
• 摩尔折射率: 88.1782 cm^3
• 极化性: 34.349968 Å^3
• 极化表面积: 55.56 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: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.5
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 5