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

• ChemBase编号: 835525
• 分子式: C25H40N4O3
• 平均质量: 444.6101
• 单一同位素质量: 444.31004116
• SMILES: n1(c(ncc1)C)CCN(Cc1cc(c(OCC(CN2CCCCCCC2)O)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCCCCCC1)O)CN(CCn1ccnc1C)C
• InChI: InChI=1S/C25H40N4O3/c1-21-26-11-14-29(21)16-15-27(2)18-22-9-10-24(25(17-22)31-3)32-20-23(30)19-28-12-7-5-4-6-8-13-28/h9-11,14,17,23,30H,4-8,12-13,15-16,18-20H2,1-3H3
• InChIKey: YHPSBSMDAYHUPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079113
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.032489
• LogD (pH = 7.4): -0.37175378
• Log P: 2.7571046
• 摩尔折射率: 129.2339 cm^3
• 极化性: 50.337814 Å^3
• 极化表面积: 62.99 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: 7
• 质子供体: 1
• Log P: 3.5
• LOG S: -2.94
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 10