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

• ChemBase编号: 759483
• 分子式: C23H40N2O4
• 平均质量: 408.5747
• 单一同位素质量: 408.29880777
• SMILES: c1(OCC(CN(CC)CC)O)c(ccc(c1)CN(CCC1CCOCC1)C)OC
• Canonical SMILES: CCN(CC(COc1cc(ccc1OC)CN(CCC1CCOCC1)C)O)CC
• InChI: InChI=1S/C23H40N2O4/c1-5-25(6-2)17-21(26)18-29-23-15-20(7-8-22(23)27-4)16-24(3)12-9-19-10-13-28-14-11-19/h7-8,15,19,21,26H,5-6,9-14,16-18H2,1-4H3
• InChIKey: XMVCAUFHQCDVFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079085
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.0961704
• LogD (pH = 7.4): -1.1316587
• Log P: 2.4896274
• 摩尔折射率: 118.9774 cm^3
• 极化性: 46.620495 Å^3
• 极化表面积: 54.4 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: 1
• Log P: 2.75
• LOG S: -1.85
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 9