3-(carbamoylamino)-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}propanamide

• ChemBase编号: 542648
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)CCNC(=O)N)cc2)c1ccc(cc1)F
• Canonical SMILES: O=C(NCc1ccc2c(c1)c(C)c([nH]2)c1ccc(cc1)F)CCNC(=O)N
• InChI: InChI=1S/C20H21FN4O2/c1-12-16-10-13(11-24-18(26)8-9-23-20(22)27)2-7-17(16)25-19(12)14-3-5-15(21)6-4-14/h2-7,10,25H,8-9,11H2,1H3,(H,24,26)(H3,22,23,27)
• InChIKey: NVRYLSJDZHFACJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(carbamoylamino)-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}propanamide
• IUPAC传统名: 3-(carbamoylamino)-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}propanamide
• 别名: 3-[(aminocarbonyl)amino]-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.01365
• 质子受体: 2
• 质子供体: 4
• LogD (pH = 5.5): 2.0381565
• LogD (pH = 7.4): 2.0381565
• Log P: 2.0381565
• 摩尔折射率: 101.5126 cm^3
• 极化性: 40.63038 Å^3
• 极化表面积: 100.01 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: 2
• 质子供体: 4
• Log P: 1.83
• LOG S: -3.45
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 6