2-[4-(cyclopropylmethoxy)phenyl]-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid

• ChemBase编号: 619249
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: N(C(C(=O)O)c1ccc(OCC2CC2)cc1)(Cc1nocc1)C
• Canonical SMILES: CN(C(c1ccc(cc1)OCC1CC1)C(=O)O)Cc1ccon1
• InChI: InChI=1S/C17H20N2O4/c1-19(10-14-8-9-23-18-14)16(17(20)21)13-4-6-15(7-5-13)22-11-12-2-3-12/h4-9,12,16H,2-3,10-11H2,1H3,(H,20,21)
• InChIKey: PJLMEXHXFNXQQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(cyclopropylmethoxy)phenyl]-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
• IUPAC传统名: [4-(cyclopropylmethoxy)phenyl][methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
• 别名: [4-(cyclopropylmethoxy)phenyl][(isoxazol-3-ylmethyl)(methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.8799222
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4584775
• LogD (pH = 7.4): -0.8042697
• Log P: 0.6490734
• 摩尔折射率: 84.3682 cm^3
• 极化性: 32.64353 Å^3
• 极化表面积: 75.8 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: 6
• 质子供体: 1
• Log P: 2.63
• LOG S: -5.82
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 8