N-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]-3-(2-methyl-1H-indol-1-yl)propanamide

• ChemBase编号: 427014
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)NCC(c1n(ccn1)C)O
• Canonical SMILES: O=C(CCn1c(C)cc2c1cccc2)NCC(c1nccn1C)O
• InChI: InChI=1S/C18H22N4O2/c1-13-11-14-5-3-4-6-15(14)22(13)9-7-17(24)20-12-16(23)18-19-8-10-21(18)2/h3-6,8,10-11,16,23H,7,9,12H2,1-2H3,(H,20,24)
• InChIKey: FDVOLZAEVYJWHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]-3-(2-methyl-1H-indol-1-yl)propanamide
• IUPAC传统名: N-[2-hydroxy-2-(1-methylimidazol-2-yl)ethyl]-3-(2-methylindol-1-yl)propanamide
• 别名: N-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]-3-(2-methyl-1H-indol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.192043
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7001692
• LogD (pH = 7.4): 1.0440549
• Log P: 1.0516746
• 摩尔折射率: 92.5225 cm^3
• 极化性: 36.492123 Å^3
• 极化表面积: 72.08 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: 3
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.68
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 6