1-[cyclohexyl(methyl)amino]-3-(2-methoxy-4-{[methyl(3-methylbutyl)amino]methyl}phenoxy)propan-2-ol

• ChemBase编号: 788290
• 分子式: C24H42N2O3
• 平均质量: 406.60188
• 单一同位素质量: 406.31954321
• SMILES: N(CC(COc1c(cc(CN(CCC(C)C)C)cc1)OC)O)(C1CCCCC1)C
• Canonical SMILES: COc1cc(ccc1OCC(CN(C1CCCCC1)C)O)CN(CCC(C)C)C
• InChI: InChI=1S/C24H42N2O3/c1-19(2)13-14-25(3)16-20-11-12-23(24(15-20)28-5)29-18-22(27)17-26(4)21-9-7-6-8-10-21/h11-12,15,19,21-22,27H,6-10,13-14,16-18H2,1-5H3
• InChIKey: TVRIXAWSJGNZLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclohexyl(methyl)amino]-3-(2-methoxy-4-{[methyl(3-methylbutyl)amino]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-[cyclohexyl(methyl)amino]-3-(2-methoxy-4-{[methyl(3-methylbutyl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-[cyclohexyl(methyl)amino]-3-(2-methoxy-4-{[methyl(3-methylbutyl)amino]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079433
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3109546
• LogD (pH = 7.4): 0.29381725
• Log P: 4.397798
• 摩尔折射率: 120.9451 cm^3
• 极化性: 47.780926 Å^3
• 极化表面积: 45.17 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: 1
• Log P: 4.92
• LOG S: -3.14
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 10