1-(diethylamino)-3-[2-methoxy-4-({[2-(6-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 575718
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: n1c(CCNCc2cc(c(OCC(CN(CC)CC)O)cc2)OC)cccc1C
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNCCc1cccc(n1)C)O)CC
• InChI: InChI=1S/C23H35N3O3/c1-5-26(6-2)16-21(27)17-29-22-11-10-19(14-23(22)28-4)15-24-13-12-20-9-7-8-18(3)25-20/h7-11,14,21,24,27H,5-6,12-13,15-17H2,1-4H3
• InChIKey: YNKATQQJAKKOAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-[2-methoxy-4-({[2-(6-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-[2-methoxy-4-({[2-(6-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(diethylamino)-3-[2-methoxy-4-({[2-(6-methyl-2-pyridinyl)ethyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079089
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.2409697
• LogD (pH = 7.4): -1.5119985
• Log P: 2.2748332
• 摩尔折射率: 116.9356 cm^3
• 极化性: 45.99577 Å^3
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.6
• LOG S: -2.95
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 9