2-[(2-methoxyethyl)(methyl)amino]-2-(6-methoxypyridin-3-yl)acetic acid

• ChemBase编号: 793881
• 分子式: C12H18N2O4
• 平均质量: 254.28232
• 单一同位素质量: 254.12665707
• SMILES: C(=O)(C(c1cnc(cc1)OC)N(CCOC)C)O
• Canonical SMILES: COCCN(C(c1ccc(nc1)OC)C(=O)O)C
• InChI: InChI=1S/C12H18N2O4/c1-14(6-7-17-2)11(12(15)16)9-4-5-10(18-3)13-8-9/h4-5,8,11H,6-7H2,1-3H3,(H,15,16)
• InChIKey: ONIKKYSBCRENAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methoxyethyl)(methyl)amino]-2-(6-methoxypyridin-3-yl)acetic acid
• IUPAC传统名: [(2-methoxyethyl)(methyl)amino](6-methoxypyridin-3-yl)acetic acid
• 别名: [(2-methoxyethyl)(methyl)amino](6-methoxypyridin-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 0.28829038
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9511167
• LogD (pH = 7.4): -1.9790958
• Log P: -1.9509212
• 摩尔折射率: 66.0939 cm^3
• 极化性: 25.772846 Å^3
• 极化表面积: 71.89 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: 0.43
• LOG S: -3.49
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 7