ethyl 2-[({3-[2-hydroxy-3-(4-methyl-1,4-diazepan-1-yl)propoxy]-4-methoxyphenyl}methyl)(methyl)amino]acetate

• ChemBase编号: 723250
• 分子式: C22H37N3O5
• 平均质量: 423.54628
• 单一同位素质量: 423.2733213
• SMILES: N1(CC(COc2c(ccc(c2)CN(CC(=O)OCC)C)OC)O)CCN(CCC1)C
• Canonical SMILES: CCOC(=O)CN(Cc1ccc(c(c1)OCC(CN1CCCN(CC1)C)O)OC)C
• InChI: InChI=1S/C22H37N3O5/c1-5-29-22(27)16-24(3)14-18-7-8-20(28-4)21(13-18)30-17-19(26)15-25-10-6-9-23(2)11-12-25/h7-8,13,19,26H,5-6,9-12,14-17H2,1-4H3
• InChIKey: FENLIYWRHUCVMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[({3-[2-hydroxy-3-(4-methyl-1,4-diazepan-1-yl)propoxy]-4-methoxyphenyl}methyl)(methyl)amino]acetate
• IUPAC传统名: ethyl 2-[({3-[2-hydroxy-3-(4-methyl-1,4-diazepan-1-yl)propoxy]-4-methoxyphenyl}methyl)(methyl)amino]acetate
• 别名: ethyl N-{3-[2-hydroxy-3-(4-methyl-1,4-diazepan-1-yl)propoxy]-4-methoxybenzyl}-N-methylglycinate

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): -3.1391587
• LogD (pH = 7.4): -0.8513721
• Log P: 0.87537426
• 摩尔折射率: 118.0265 cm^3
• 极化性: 46.38525 Å^3
• 极化表面积: 74.71 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.11
• LOG S: -0.6
• 极化表面积: 74.71 Å^2
• 可自由旋转的化学键: 9