1-[cyclohexyl(methyl)amino]-3-(3-{[(2-phenoxyethyl)amino]methyl}phenoxy)propan-2-ol

• ChemBase编号: 631565
• 分子式: C25H36N2O3
• 平均质量: 412.56494
• 单一同位素质量: 412.27259302
• SMILES: N(CC(COc1cc(CNCCOc2ccccc2)ccc1)O)(C1CCCCC1)C
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1cccc(c1)CNCCOc1ccccc1
• InChI: InChI=1S/C25H36N2O3/c1-27(22-10-4-2-5-11-22)19-23(28)20-30-25-14-8-9-21(17-25)18-26-15-16-29-24-12-6-3-7-13-24/h3,6-9,12-14,17,22-23,26,28H,2,4-5,10-11,15-16,18-20H2,1H3
• InChIKey: GDRYLGHEUJHSGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclohexyl(methyl)amino]-3-(3-{[(2-phenoxyethyl)amino]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-[cyclohexyl(methyl)amino]-3-(3-{[(2-phenoxyethyl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-[cyclohexyl(methyl)amino]-3-(3-{[(2-phenoxyethyl)amino]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079614
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3032486
• LogD (pH = 7.4): 0.19768736
• Log P: 4.205553
• 摩尔折射率: 121.3172 cm^3
• 极化性: 48.174892 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.7
• LOG S: -3.63
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 12