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

• ChemBase编号: 718322
• 分子式: C24H40N2O4
• 平均质量: 420.5854
• 单一同位素质量: 420.29880777
• SMILES: c1(c(ccc(c1)OC)CNCC1CCOCC1)OCC(CN1CCCCCCC1)O
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCCCCC1)O)CNCC1CCOCC1
• InChI: InChI=1S/C24H40N2O4/c1-28-23-8-7-21(17-25-16-20-9-13-29-14-10-20)24(15-23)30-19-22(27)18-26-11-5-3-2-4-6-12-26/h7-8,15,20,22,25,27H,2-6,9-14,16-19H2,1H3
• InChIKey: PYRKFLDMRCLGJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079308
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7667015
• LogD (pH = 7.4): -1.294241
• Log P: 2.765852
• 摩尔折射率: 120.8515 cm^3
• 极化性: 47.731884 Å^3
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.36
• LOG S: -2.47
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 9