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

• ChemBase编号: 840479
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: N(CC(COc1cc(CN(CC(=O)NC)C)ccc1)O)(C1CCCCC1)C
• Canonical SMILES: CNC(=O)CN(Cc1cccc(c1)OCC(CN(C1CCCCC1)C)O)C
• InChI: InChI=1S/C21H35N3O3/c1-22-21(26)15-23(2)13-17-8-7-11-20(12-17)27-16-19(25)14-24(3)18-9-5-4-6-10-18/h7-8,11-12,18-19,25H,4-6,9-10,13-16H2,1-3H3,(H,22,26)
• InChIKey: RHEPRTILQQQFLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl](methyl)amino}-N-methylacetamide
• IUPAC传统名: 2-{[(3-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl](methyl)amino}-N-methylacetamide
• 别名: N~2~-(3-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}benzyl)-N~1~,N~2~-dimethylglycinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1714153
• LogD (pH = 7.4): -0.66260797
• Log P: 1.8392682
• 摩尔折射率: 108.8632 cm^3
• 极化性: 42.776054 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 14.064289

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.45
• LOG S: -4.04
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 10