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

• ChemBase编号: 843579
• 分子式: C23H36N4O4
• 平均质量: 432.55634
• 单一同位素质量: 432.27365565
• SMILES: c1(onc(c1)C)CN(Cc1cc(OCC(CN2CCN(CCC2)C)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCN(CC1)C)O)CN(Cc1onc(c1)C)C
• InChI: InChI=1S/C23H36N4O4/c1-18-12-21(31-24-18)16-26(3)14-19-6-7-22(29-4)23(13-19)30-17-20(28)15-27-9-5-8-25(2)10-11-27/h6-7,12-13,20,28H,5,8-11,14-17H2,1-4H3
• InChIKey: SWLNLHDAHIMANI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-5-({methyl[(3-methyl-1,2-oxazol-5-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[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
• 别名: 1-[2-methoxy-5-({methyl[(3-methyl-5-isoxazolyl)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: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.0515265
• LogD (pH = 7.4): -0.89796454
• Log P: 1.0350788
• 摩尔折射率: 122.9478 cm^3
• 极化性: 47.42844 Å^3
• 极化表面积: 74.44 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: 8
• 质子供体: 1
• Log P: 0.54
• LOG S: -0.6
• 极化表面积: 74.44 Å^2
• 可自由旋转的化学键: 9