2-(2,6-dimethylphenyl)-2-{methyl[2-(morpholin-4-yl)ethyl]amino}acetic acid

• ChemBase编号: 641577
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C(c1c(cccc1C)C)(C(=O)O)N(CCN1CCOCC1)C
• Canonical SMILES: CN(C(c1c(C)cccc1C)C(=O)O)CCN1CCOCC1
• InChI: InChI=1S/C17H26N2O3/c1-13-5-4-6-14(2)15(13)16(17(20)21)18(3)7-8-19-9-11-22-12-10-19/h4-6,16H,7-12H2,1-3H3,(H,20,21)
• InChIKey: WOVQBSSCSCTZDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dimethylphenyl)-2-{methyl[2-(morpholin-4-yl)ethyl]amino}acetic acid
• IUPAC传统名: (2,6-dimethylphenyl)({methyl[2-(morpholin-4-yl)ethyl]amino})acetic acid
• 别名: (2,6-dimethylphenyl)[methyl(2-morpholin-4-ylethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 1.6640362
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.30420062
• LogD (pH = 7.4): -0.2999192
• Log P: -0.29876474
• 摩尔折射率: 87.6066 cm^3
• 极化性: 33.95327 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.55
• LOG S: -5.68
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6