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

• ChemBase编号: 539080
• 分子式: C19H32N2O5
• 平均质量: 368.46778
• 单一同位素质量: 368.23112213
• SMILES: c1(OCC(CN(CC)CC)O)c(ccc(c1)CN(CC(=O)OC)C)OC
• Canonical SMILES: CCN(CC(COc1cc(ccc1OC)CN(CC(=O)OC)C)O)CC
• InChI: InChI=1S/C19H32N2O5/c1-6-21(7-2)12-16(22)14-26-18-10-15(8-9-17(18)24-4)11-20(3)13-19(23)25-5/h8-10,16,22H,6-7,11-14H2,1-5H3
• InChIKey: JAIDLBVOCVWZDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079081
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.651037
• LogD (pH = 7.4): -0.5467989
• Log P: 1.3251029
• 摩尔折射率: 101.8596 cm^3
• 极化性: 40.064632 Å^3
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.02
• LOG S: -0.85
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 8