2-(3,5-dimethylphenyl)-2-{methyl[3-(morpholin-4-yl)propyl]amino}acetic acid

• ChemBase编号: 404150
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: c1(C(C(=O)O)N(CCCN2CCOCC2)C)cc(cc(c1)C)C
• Canonical SMILES: CN(C(c1cc(C)cc(c1)C)C(=O)O)CCCN1CCOCC1
• InChI: InChI=1S/C18H28N2O3/c1-14-11-15(2)13-16(12-14)17(18(21)22)19(3)5-4-6-20-7-9-23-10-8-20/h11-13,17H,4-10H2,1-3H3,(H,21,22)
• InChIKey: HFIBRUVZUWXJAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethylphenyl)-2-{methyl[3-(morpholin-4-yl)propyl]amino}acetic acid
• IUPAC传统名: (3,5-dimethylphenyl)({methyl[3-(morpholin-4-yl)propyl]amino})acetic acid
• 别名: (3,5-dimethylphenyl)[methyl(3-morpholin-4-ylpropyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 1.7939892
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7478037
• LogD (pH = 7.4): -0.25150412
• Log P: -0.24498318
• 摩尔折射率: 92.472 cm^3
• 极化性: 35.793617 Å^3
• 极化表面积: 53.01 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: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -5.94
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7