1-[2-methoxy-5-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 508640
• 分子式: C23H35N3O4
• 平均质量: 417.5417
• 单一同位素质量: 417.26275662
• SMILES: c1(oc(cc1)C)CN(Cc1cc(OCC(CN2CCN(CC2)C)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCN(CC1)C)O)CN(Cc1ccc(o1)C)C
• InChI: InChI=1S/C23H35N3O4/c1-18-5-7-21(30-18)16-25(3)14-19-6-8-22(28-4)23(13-19)29-17-20(27)15-26-11-9-24(2)10-12-26/h5-8,13,20,27H,9-12,14-17H2,1-4H3
• InChIKey: RQFWKNXVWFBYGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-5-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-5-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-[2-methoxy-5-({methyl[(5-methyl-2-furyl)methyl]amino}methyl)phenoxy]-3-(4-methyl-1-piperazinyl)-2-propanol

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): -3.00495
• LogD (pH = 7.4): 0.4939906
• Log P: 1.8190103
• 摩尔折射率: 119.712 cm^3
• 极化性: 46.468273 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: 1.41
• LOG S: -0.8
• 极化表面积: 61.55 Å^2
• 可自由旋转的化学键: 9