3-({[1-(carbamoylmethyl)-2-methyl-1H-indol-3-yl]methyl}amino)-N-(2-fluorophenyl)propanamide

• ChemBase编号: 703311
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: n1(c(c(c2c1cccc2)CNCCC(=O)Nc1c(F)cccc1)C)CC(=O)N
• Canonical SMILES: O=C(Nc1ccccc1F)CCNCc1c(C)n(c2c1cccc2)CC(=O)N
• InChI: InChI=1S/C21H23FN4O2/c1-14-16(15-6-2-5-9-19(15)26(14)13-20(23)27)12-24-11-10-21(28)25-18-8-4-3-7-17(18)22/h2-9,24H,10-13H2,1H3,(H2,23,27)(H,25,28)
• InChIKey: RZVIBXCIJJHEOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(carbamoylmethyl)-2-methyl-1H-indol-3-yl]methyl}amino)-N-(2-fluorophenyl)propanamide
• IUPAC传统名: 3-({[1-(carbamoylmethyl)-2-methylindol-3-yl]methyl}amino)-N-(2-fluorophenyl)propanamide
• 别名: 3-({[1-(2-amino-2-oxoethyl)-2-methyl-1H-indol-3-yl]methyl}amino)-N-(2-fluorophenyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.940265
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.1158634
• LogD (pH = 7.4): 0.14555904
• Log P: 2.0166347
• 摩尔折射率: 107.6234 cm^3
• 极化性: 41.51148 Å^3
• 极化表面积: 89.15 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: 3
• 质子供体: 3
• Log P: 2.16
• LOG S: -3.83
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 8