1-(2-methoxy-5-{[(3-methoxypropyl)amino]methyl}phenoxy)-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 835559
• 分子式: C19H34N2O4
• 平均质量: 354.48426
• 单一同位素质量: 354.25185758
• SMILES: c1(OCC(CN(C(C)C)C)O)c(ccc(c1)CNCCCOC)OC
• Canonical SMILES: COCCCNCc1ccc(c(c1)OCC(CN(C(C)C)C)O)OC
• InChI: InChI=1S/C19H34N2O4/c1-15(2)21(3)13-17(22)14-25-19-11-16(7-8-18(19)24-5)12-20-9-6-10-23-4/h7-8,11,15,17,20,22H,6,9-10,12-14H2,1-5H3
• InChIKey: ORQYNBNYOLMMJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-5-{[(3-methoxypropyl)amino]methyl}phenoxy)-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[isopropyl(methyl)amino]-3-(2-methoxy-5-{[(3-methoxypropyl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-[isopropyl(methyl)amino]-3-(2-methoxy-5-{[(3-methoxypropyl)amino]methyl}phenoxy)-2-propanol

理论计算性质

Provided by Chembridge

• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 6
• 质子供体: 2
• Log P: 1.63
• LOG S: -1.42

JChem

• 可自由旋转的化学键: 13
• 里宾斯基五规则: true
• Acid pKa: 14.079117
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.0915556
• LogD (pH = 7.4): -2.530539
• Log P: 1.3909289
• 摩尔折射率: 101.2903 cm^3
• 极化性: 39.981953 Å^3
• 极化表面积: 63.19 Å^2