3-[(4-fluorophenyl)formamido]-N-(1H-indol-4-ylmethyl)propanamide

• ChemBase编号: 492918
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: C(=O)(c1ccc(cc1)F)NCCC(=O)NCc1c2c([nH]cc2)ccc1
• Canonical SMILES: O=C(NCc1cccc2c1cc[nH]2)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H18FN3O2/c20-15-6-4-13(5-7-15)19(25)22-11-9-18(24)23-12-14-2-1-3-17-16(14)8-10-21-17/h1-8,10,21H,9,11-12H2,(H,22,25)(H,23,24)
• InChIKey: SRZUJWFVKSVKOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)formamido]-N-(1H-indol-4-ylmethyl)propanamide
• IUPAC传统名: 3-[(4-fluorophenyl)formamido]-N-(1H-indol-4-ylmethyl)propanamide
• 别名: 4-fluoro-N-{3-[(1H-indol-4-ylmethyl)amino]-3-oxopropyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.474543
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.1452284
• LogD (pH = 7.4): 2.1452286
• Log P: 2.1452286
• 摩尔折射率: 93.4515 cm^3
• 极化性: 36.175545 Å^3
• 极化表面积: 73.99 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: 3
• Log P: 2.51
• LOG S: -3.82
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 6