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

• ChemBase编号: 722391
• 分子式: C24H37N3O4
• 平均质量: 431.56828
• 单一同位素质量: 431.27840668
• SMILES: c1(oc(cc1)C)CN(Cc1cc(OCC(CN2CCN(CCC2)C)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCN(CC1)C)O)CN(Cc1ccc(o1)C)C
• InChI: InChI=1S/C24H37N3O4/c1-19-6-8-22(31-19)17-26(3)15-20-7-9-23(29-4)24(14-20)30-18-21(28)16-27-11-5-10-25(2)12-13-27/h6-9,14,21,28H,5,10-13,15-18H2,1-4H3
• InChIKey: YWTBWPNFDKRTRW-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-methyl-1,4-diazepan-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-5-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
• 别名: 1-[2-methoxy-5-({methyl[(5-methyl-2-furyl)methyl]amino}methyl)phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078856
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7376523
• LogD (pH = 7.4): -0.36486837
• Log P: 1.87897
• 摩尔折射率: 124.5774 cm^3
• 极化性: 48.30966 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: 1.97
• LOG S: -1.03
• 极化表面积: 61.55 Å^2
• 可自由旋转的化学键: 9