2-(6-methoxynaphthalen-2-yl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid

• ChemBase编号: 823208
• 分子式: C18H18N2O4
• 平均质量: 326.34652
• 单一同位素质量: 326.12665707
• SMILES: N(C(c1cc2c(cc(cc2)OC)cc1)C(=O)O)(Cc1nocc1)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(N(Cc1nocc1)C)C(=O)O
• InChI: InChI=1S/C18H18N2O4/c1-20(11-15-7-8-24-19-15)17(18(21)22)14-4-3-13-10-16(23-2)6-5-12(13)9-14/h3-10,17H,11H2,1-2H3,(H,21,22)
• InChIKey: HPVJQHNBIAIPNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methoxynaphthalen-2-yl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
• IUPAC传统名: (6-methoxynaphthalen-2-yl)[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
• 别名: [(isoxazol-3-ylmethyl)(methyl)amino](6-methoxy-2-naphthyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.0437422
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.70400935
• LogD (pH = 7.4): -0.5070919
• Log P: 0.81683344
• 摩尔折射率: 88.8764 cm^3
• 极化性: 35.31421 Å^3
• 极化表面积: 75.8 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: 6
• 质子供体: 1
• Log P: 2.96
• LOG S: -6.18
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 6