1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-({[3-(2-methyl-1H-imidazol-1-yl)propyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 520972
• 分子式: C25H40N4O3
• 平均质量: 444.6101
• 单一同位素质量: 444.31004116
• SMILES: n1(c(ncc1)C)CCCNCc1cc(c(OCC(CN(C2CCCCC2)C)O)cc1)OC
• Canonical SMILES: COc1cc(CNCCCn2ccnc2C)ccc1OCC(CN(C1CCCCC1)C)O
• InChI: InChI=1S/C25H40N4O3/c1-20-27-13-15-29(20)14-7-12-26-17-21-10-11-24(25(16-21)31-3)32-19-23(30)18-28(2)22-8-5-4-6-9-22/h10-11,13,15-16,22-23,26,30H,4-9,12,14,17-19H2,1-3H3
• InChIKey: GGQDMHINLMTDCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079441
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.12994
• LogD (pH = 7.4): -2.2018402
• Log P: 2.4937837
• 摩尔折射率: 128.4748 cm^3
• 极化性: 50.33793 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.98
• LOG S: -3.8
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 12