(2E)-but-2-enedioic acid; N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxy-3-methylphenyl)propan-2-yl]amino}ethyl)phenyl]formamide

• ChemBase编号: 173512
• 分子式: C24H30N2O8
• 平均质量: 474.5036
• 单一同位素质量: 474.20021593
• SMILES: c1c(c(cc(c1)C(CNC(Cc1ccc(c(c1)C)OC)C)O)NC=O)O.C(=C\C(=O)O)/C(=O)O
• Canonical SMILES: OC(=O)/C=C/C(=O)O.O=CNc1cc(ccc1O)C(CNC(Cc1ccc(c(c1)C)OC)C)O
• InChI: InChI=1S/C20H26N2O4.C4H4O4/c1-13-8-15(4-7-20(13)26-3)9-14(2)21-11-19(25)16-5-6-18(24)17(10-16)22-12-23;5-3(6)1-2-4(7)8/h4-8,10,12,14,19,21,24-25H,9,11H2,1-3H3,(H,22,23);1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: JFGXWOVNCXMUIN-WLHGVMLRSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-but-2-enedioic acid; N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxy-3-methylphenyl)propan-2-yl]amino}ethyl)phenyl]formamide
• IUPAC传统名: N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxy-3-methylphenyl)propan-2-yl]amino}ethyl)phenyl]formamide; fumaric acid
• 别名: N-[2-Hydroxy-5-[1-hydroxy-2-[[2-(4-methoxy-3-methylphenyl)-1-methylethyl]amino]ethyl]phenyl]formamide (2E)-2-Butenedioate Salt; 3-Methyl Formoterol Fumarate(Mixture of Diastereomers)

登记号

• PubChem SID: 164229422
• PubChem CID: 71750277

理论计算性质

• Acid pKa: 8.609276
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.5898715
• LogD (pH = 7.4): 0.53803045
• Log P: 1.5595812
• 摩尔折射率: 102.9127 cm^3
• 极化性: 39.118523 Å^3
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M295960

3-Methyl Formoterol fumarate is an impurity of Formoterol fumarate dihydrate (F693400).