1-(5-{[(furan-2-ylmethyl)(methyl)amino]methyl}-2-methoxyphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 570343
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: N1(CC(COc2c(ccc(c2)CN(Cc2occc2)C)OC)O)CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCN(CC1)C)O)CN(Cc1ccco1)C
• InChI: InChI=1S/C22H33N3O4/c1-23-8-10-25(11-9-23)15-19(26)17-29-22-13-18(6-7-21(22)27-3)14-24(2)16-20-5-4-12-28-20/h4-7,12-13,19,26H,8-11,14-17H2,1-3H3
• InChIKey: PUSHVXZXOUGPRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[(furan-2-ylmethyl)(methyl)amino]methyl}-2-methoxyphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-(5-{[(furan-2-ylmethyl)(methyl)amino]methyl}-2-methoxyphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-(5-{[(2-furylmethyl)(methyl)amino]methyl}-2-methoxyphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078741
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.126931
• LogD (pH = 7.4): 0.3512423
• Log P: 1.619449
• 摩尔折射率: 114.5623 cm^3
• 极化性: 44.703106 Å^3
• 极化表面积: 61.55 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.65
• 极化表面积: 61.55 Å^2
• 可自由旋转的化学键: 10