1-(5-{[(3-cyclopentylpropyl)(methyl)amino]methyl}-2-methoxyphenoxy)-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 434091
• 分子式: C24H42N2O3
• 平均质量: 406.60188
• 单一同位素质量: 406.31954321
• SMILES: c1(OCC(CN(C(C)C)C)O)c(ccc(c1)CN(CCCC1CCCC1)C)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CN(CCCC1CCCC1)C
• InChI: InChI=1S/C24H42N2O3/c1-19(2)26(4)17-22(27)18-29-24-15-21(12-13-23(24)28-5)16-25(3)14-8-11-20-9-6-7-10-20/h12-13,15,19-20,22,27H,6-11,14,16-18H2,1-5H3
• InChIKey: UGQJHZRQYZJXFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079111
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3345182
• LogD (pH = 7.4): 0.6414875
• Log P: 4.241891
• 摩尔折射率: 121.0991 cm^3
• 极化性: 47.780926 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 4.89
• LOG S: -3.15
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 11