1-(azocan-1-yl)-3-[2-methoxy-5-({[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 316529
• 分子式: C24H38N4O3
• 平均质量: 430.58352
• 单一同位素质量: 430.2943911
• SMILES: n1n(cc(c1)CCNCc1cc(OCC(CN2CCCCCCC2)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCCCC1)O)CNCCc1cnn(c1)C
• InChI: InChI=1S/C24H38N4O3/c1-27-17-21(16-26-27)10-11-25-15-20-8-9-23(30-2)24(14-20)31-19-22(29)18-28-12-6-4-3-5-7-13-28/h8-9,14,16-17,22,25,29H,3-7,10-13,15,18-19H2,1-2H3
• InChIKey: RAFOAKODZRZSCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azocan-1-yl)-3-[2-methoxy-5-({[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(azocan-1-yl)-3-[2-methoxy-5-({[2-(1-methylpyrazol-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(1-azocanyl)-3-[2-methoxy-5-({[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079119
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7357106
• LogD (pH = 7.4): -1.242732
• Log P: 2.7850595
• 摩尔折射率: 135.829 cm^3
• 极化性: 48.48866 Å^3
• 极化表面积: 71.78 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: 2
• Log P: 2.75
• LOG S: -3.46
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 10