N-(2-{[(2-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]amino}ethyl)acetamide

• ChemBase编号: 627198
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: N(CC(COc1c(CNCCNC(=O)C)cccc1)O)(C1CCCCC1)C
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1ccccc1CNCCNC(=O)C
• InChI: InChI=1S/C21H35N3O3/c1-17(25)23-13-12-22-14-18-8-6-7-11-21(18)27-16-20(26)15-24(2)19-9-4-3-5-10-19/h6-8,11,19-20,22,26H,3-5,9-10,12-16H2,1-2H3,(H,23,25)
• InChIKey: GPFUSHMFCXWTOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(2-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]amino}ethyl)acetamide
• IUPAC传统名: N-(2-{[(2-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]amino}ethyl)acetamide
• 别名: N-{2-[(2-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}benzyl)amino]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.064777
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.556768
• LogD (pH = 7.4): -1.751831
• Log P: 1.5833663
• 摩尔折射率: 108.1586 cm^3
• 极化性: 42.776295 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.1
• LOG S: -1.56
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 11