2-(2,5-dimethylphenyl)-2-{methyl[4-(morpholin-4-yl)butyl]amino}acetic acid

• ChemBase编号: 493289
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: c1(C(C(=O)O)N(CCCCN2CCOCC2)C)c(ccc(c1)C)C
• Canonical SMILES: CN(C(c1cc(C)ccc1C)C(=O)O)CCCCN1CCOCC1
• InChI: InChI=1S/C19H30N2O3/c1-15-6-7-16(2)17(14-15)18(19(22)23)20(3)8-4-5-9-21-10-12-24-13-11-21/h6-7,14,18H,4-5,8-13H2,1-3H3,(H,22,23)
• InChIKey: AOJVCOPLBQIISW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenyl)-2-{methyl[4-(morpholin-4-yl)butyl]amino}acetic acid
• IUPAC传统名: (2,5-dimethylphenyl)({methyl[4-(morpholin-4-yl)butyl]amino})acetic acid
• 别名: (2,5-dimethylphenyl)[methyl(4-morpholin-4-ylbutyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 1.764333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3989921
• LogD (pH = 7.4): 0.07536095
• Log P: 0.24756387
• 摩尔折射率: 97.1166 cm^3
• 极化性: 37.635067 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.03
• LOG S: -6.3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8