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

• ChemBase编号: 674013
• 分子式: C25H37N3O4
• 平均质量: 443.57898
• 单一同位素质量: 443.27840668
• SMILES: N1(CC(COc2c(cc(cc2)CNCCOc2cnccc2)OC)O)CCCCCCC1
• Canonical SMILES: COc1cc(CNCCOc2cccnc2)ccc1OCC(CN1CCCCCCC1)O
• InChI: InChI=1S/C25H37N3O4/c1-30-25-16-21(17-27-12-15-31-23-8-7-11-26-18-23)9-10-24(25)32-20-22(29)19-28-13-5-3-2-4-6-14-28/h7-11,16,18,22,27,29H,2-6,12-15,17,19-20H2,1H3
• InChIKey: XGFCAHWMMHINAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079115
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.674345
• LogD (pH = 7.4): -0.7696313
• Log P: 2.7704422
• 摩尔折射率: 125.9533 cm^3
• 极化性: 49.777473 Å^3
• 极化表面积: 76.08 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.73
• LOG S: -2.84
• 极化表面积: 76.08 Å^2
• 可自由旋转的化学键: 11