(2R)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1H-imidazol-1-yl]-3-hydroxypropanoic acid

• ChemBase编号: 779599
• 分子式: C20H18N2O5
• 平均质量: 366.36732
• 单一同位素质量: 366.12157169
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc2c(OCCO2)cc1)[C@@H](C(=O)O)CO
• Canonical SMILES: OC[C@@H](n1cnc(c1c1ccc2c(c1)OCCO2)c1ccccc1)C(=O)O
• InChI: InChI=1S/C20H18N2O5/c23-11-15(20(24)25)22-12-21-18(13-4-2-1-3-5-13)19(22)14-6-7-16-17(10-14)27-9-8-26-16/h1-7,10,12,15,23H,8-9,11H2,(H,24,25)/t15-/m1/s1
• InChIKey: SNFIXGUDPMUQIL-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1H-imidazol-1-yl]-3-hydroxypropanoic acid
• IUPAC传统名: (2R)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylimidazol-1-yl]-3-hydroxypropanoic acid
• 别名: (2R)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1H-imidazol-1-yl]-3-hydroxypropanoic acid

理论计算性质

JChem

• Acid pKa: 3.64082
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.71494794
• LogD (pH = 7.4): -0.78404224
• Log P: 0.9158969
• 摩尔折射率: 96.767 cm^3
• 极化性: 39.987732 Å^3
• 极化表面积: 93.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.45
• LOG S: -4.42
• 极化表面积: 93.81 Å^2
• 可自由旋转的化学键: 5