2-{3-[1-(carbamoylmethyl)-4-phenyl-1H-imidazol-5-yl]-2-methyl-1H-indol-1-yl}acetic acid

• ChemBase编号: 640958
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: c1(c2n(cnc2c2ccccc2)CC(=O)N)c(n(c2c1cccc2)CC(=O)O)C
• Canonical SMILES: NC(=O)Cn1cnc(c1c1c(C)n(c2c1cccc2)CC(=O)O)c1ccccc1
• InChI: InChI=1S/C22H20N4O3/c1-14-20(16-9-5-6-10-17(16)26(14)12-19(28)29)22-21(15-7-3-2-4-8-15)24-13-25(22)11-18(23)27/h2-10,13H,11-12H2,1H3,(H2,23,27)(H,28,29)
• InChIKey: DMYVANDFQWMPCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(carbamoylmethyl)-4-phenyl-1H-imidazol-5-yl]-2-methyl-1H-indol-1-yl}acetic acid
• IUPAC传统名: {3-[3-(carbamoylmethyl)-5-phenylimidazol-4-yl]-2-methylindol-1-yl}acetic acid
• 别名: {3-[1-(2-amino-2-oxoethyl)-4-phenyl-1H-imidazol-5-yl]-2-methyl-1H-indol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.210059
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0842038
• LogD (pH = 7.4): -0.5246573
• Log P: 1.3257661
• 摩尔折射率: 108.8117 cm^3
• 极化性: 45.128445 Å^3
• 极化表面积: 103.14 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: 4
• 质子供体: 2
• Log P: 2.31
• LOG S: -4.01
• 极化表面积: 103.14 Å^2
• 可自由旋转的化学键: 6