2-[({4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)amino]acetamide

• ChemBase编号: 433677
• 分子式: C17H29N3O4
• 平均质量: 339.42986
• 单一同位素质量: 339.21580642
• SMILES: c1(c(OCC(CN(CC)CC)O)ccc(c1)CNCC(=O)N)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNCC(=O)N)O)CC
• InChI: InChI=1S/C17H29N3O4/c1-4-20(5-2)11-14(21)12-24-15-7-6-13(8-16(15)23-3)9-19-10-17(18)22/h6-8,14,19,21H,4-5,9-12H2,1-3H3,(H2,18,22)
• InChIKey: YLMZYIUAZXTNSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)amino]acetamide
• IUPAC传统名: 2-[({4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)amino]acetamide
• 别名: N~2~-{4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxybenzyl}glycinamide

理论计算性质

JChem

• Acid pKa: 14.062892
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.733153
• LogD (pH = 7.4): -2.5444343
• Log P: -0.010781702
• 摩尔折射率: 93.618 cm^3
• 极化性: 36.824764 Å^3
• 极化表面积: 97.05 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: 6
• 质子供体: 3
• Log P: 0.34
• LOG S: 0.89
• 极化表面积: 97.05 Å^2
• 可自由旋转的化学键: 8