N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-[(4-fluorophenyl)formamido]propanamide

• ChemBase编号: 793436
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)CCNC(=O)c1ccc(cc1)F)C)C
• Canonical SMILES: O=C(NCc1ccc2c(c1)c(C)c([nH]2)C)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H22FN3O2/c1-13-14(2)25-19-8-3-15(11-18(13)19)12-24-20(26)9-10-23-21(27)16-4-6-17(22)7-5-16/h3-8,11,25H,9-10,12H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: UDXIDNOQVKYIPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.537375
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.8582113
• LogD (pH = 7.4): 2.8582115
• Log P: 2.8582115
• 摩尔折射率: 103.6424 cm^3
• 极化性: 39.699173 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: 3.26
• LOG S: -4.66
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 6