2-[2-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)-4-(pyridin-2-yl)phenoxy]acetic acid

• ChemBase编号: 599772
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: c1(cc(c2ncccc2)ccc1OCC(=O)O)CN(Cc1oc(cc1)C)C
• Canonical SMILES: OC(=O)COc1ccc(cc1CN(Cc1ccc(o1)C)C)c1ccccn1
• InChI: InChI=1S/C21H22N2O4/c1-15-6-8-18(27-15)13-23(2)12-17-11-16(19-5-3-4-10-22-19)7-9-20(17)26-14-21(24)25/h3-11H,12-14H2,1-2H3,(H,24,25)
• InChIKey: VYJNBGHPWWDBTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)-4-(pyridin-2-yl)phenoxy]acetic acid
• IUPAC传统名: 2-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)-4-(pyridin-2-yl)phenoxyacetic acid
• 别名: [2-({methyl[(5-methyl-2-furyl)methyl]amino}methyl)-4-pyridin-2-ylphenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 3.6469605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30861396
• LogD (pH = 7.4): 0.12523633
• Log P: 0.3267301
• 摩尔折射率: 101.909 cm^3
• 极化性: 40.511215 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: 2.9
• LOG S: -6.42
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 8