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

• ChemBase编号: 771591
• 分子式: C21H38N2O4
• 平均质量: 382.53742
• 单一同位素质量: 382.28315771
• SMILES: c1(OCC(CN(C(C)C)C)O)c(ccc(c1)CNCCCOC(C)C)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CNCCCOC(C)C
• InChI: InChI=1S/C21H38N2O4/c1-16(2)23(5)14-19(24)15-27-21-12-18(8-9-20(21)25-6)13-22-10-7-11-26-17(3)4/h8-9,12,16-17,19,22,24H,7,10-11,13-15H2,1-6H3
• InChIKey: SHZVYJLUCJZHIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079117
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.3181696
• LogD (pH = 7.4): -1.7571371
• Log P: 2.164312
• 摩尔折射率: 110.4577 cm^3
• 极化性: 43.665638 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: 2.47
• LOG S: -2.37
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 11