1-(diethylamino)-3-(2-methoxy-4-{[(3-methoxypropyl)amino]methyl}phenoxy)propan-2-ol

• ChemBase编号: 675788
• 分子式: C19H34N2O4
• 平均质量: 354.48426
• 单一同位素质量: 354.25185758
• SMILES: c1(c(OCC(CN(CC)CC)O)ccc(c1)CNCCCOC)OC
• Canonical SMILES: COCCCNCc1ccc(c(c1)OC)OCC(CN(CC)CC)O
• InChI: InChI=1S/C19H34N2O4/c1-5-21(6-2)14-17(22)15-25-18-9-8-16(12-19(18)24-4)13-20-10-7-11-23-3/h8-9,12,17,20,22H,5-7,10-11,13-15H2,1-4H3
• InChIKey: IXWPBTSAMWRLRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079092
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.148364
• LogD (pH = 7.4): -2.5820968
• Log P: 1.3311619
• 摩尔折射率: 101.6201 cm^3
• 极化性: 39.981953 Å^3
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.85
• LOG S: -1.19
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 9