2-(4-methoxy-2-methylphenyl)-2-{methyl[2-(morpholin-4-yl)ethyl]amino}acetic acid

• ChemBase编号: 828407
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: c1(C(C(=O)O)N(CCN2CCOCC2)C)c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)C(N(CCN1CCOCC1)C)C(=O)O
• InChI: InChI=1S/C17H26N2O4/c1-13-12-14(22-3)4-5-15(13)16(17(20)21)18(2)6-7-19-8-10-23-11-9-19/h4-5,12,16H,6-11H2,1-3H3,(H,20,21)
• InChIKey: HILQHIYIPWODEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxy-2-methylphenyl)-2-{methyl[2-(morpholin-4-yl)ethyl]amino}acetic acid
• IUPAC传统名: (4-methoxy-2-methylphenyl)({methyl[2-(morpholin-4-yl)ethyl]amino})acetic acid
• 别名: (4-methoxy-2-methylphenyl)[methyl(2-morpholin-4-ylethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 1.3726466
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9753049
• LogD (pH = 7.4): -0.97269094
• Log P: -0.97064626
• 摩尔折射率: 89.0286 cm^3
• 极化性: 34.716022 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.0
• LOG S: -5.33
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7