methyl 2-{[(3-{2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy}-4-methoxyphenyl)methyl](methyl)amino}acetate

• ChemBase编号: 319403
• 分子式: C19H32N2O5
• 平均质量: 368.46778
• 单一同位素质量: 368.23112213
• SMILES: c1(OCC(CN(C(C)C)C)O)c(ccc(c1)CN(CC(=O)OC)C)OC
• Canonical SMILES: COC(=O)CN(Cc1ccc(c(c1)OCC(CN(C(C)C)C)O)OC)C
• InChI: InChI=1S/C19H32N2O5/c1-14(2)21(4)11-16(22)13-26-18-9-15(7-8-17(18)24-5)10-20(3)12-19(23)25-6/h7-9,14,16,22H,10-13H2,1-6H3
• InChIKey: VUWJSSRBQIFIQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079106
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.594165
• LogD (pH = 7.4): -0.49489167
• Log P: 1.3848699
• 摩尔折射率: 101.5298 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: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.8
• LOG S: -1.07
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 9