1-(azepan-1-yl)-3-[4-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol

• ChemBase编号: 855520
• 分子式: C25H40N2O3
• 平均质量: 416.5967
• 单一同位素质量: 416.30389315
• SMILES: N1(CC(COc2c(cc(cc2)CNCCC2=CCCCC2)OC)O)CCCCCC1
• Canonical SMILES: COc1cc(CNCCC2=CCCCC2)ccc1OCC(CN1CCCCCC1)O
• InChI: InChI=1S/C25H40N2O3/c1-29-25-17-22(18-26-14-13-21-9-5-4-6-10-21)11-12-24(25)30-20-23(28)19-27-15-7-2-3-8-16-27/h9,11-12,17,23,26,28H,2-8,10,13-16,18-20H2,1H3
• InChIKey: YEWZLNQILGOQBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azepan-1-yl)-3-[4-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• IUPAC传统名: 1-(azepan-1-yl)-3-[4-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• 别名: 1-(1-azepanyl)-3-[4-({[2-(1-cyclohexen-1-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079039
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.495095
• LogD (pH = 7.4): 0.011498536
• Log P: 3.9748151
• 摩尔折射率: 124.23 cm^3
• 极化性: 48.65321 Å^3
• 极化表面积: 53.96 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: 5
• 质子供体: 2
• Log P: 4.9
• LOG S: -3.97
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 10