3-(carbamoylamino)-N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]propanamide

• ChemBase编号: 361911
• 分子式: C16H21FN4O2
• 平均质量: 320.3619432
• 单一同位素质量: 320.16485415
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)CCNC(=O)N)F
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)CCNC(=O)N)F
• InChI: InChI=1S/C16H21FN4O2/c1-3-13-9(2)12-7-11(17)6-10(15(12)21-13)8-20-14(22)4-5-19-16(18)23/h6-7,21H,3-5,8H2,1-2H3,(H,20,22)(H3,18,19,23)
• InChIKey: KEBDZMCPCJLPTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(carbamoylamino)-N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]propanamide
• IUPAC传统名: 3-(carbamoylamino)-N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]propanamide
• 别名: 3-[(aminocarbonyl)amino]-N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.354524
• 质子受体: 2
• 质子供体: 4
• LogD (pH = 5.5): 1.1930138
• LogD (pH = 7.4): 1.1930138
• Log P: 1.1930139
• 摩尔折射率: 86.1726 cm^3
• 极化性: 33.32532 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: 1.12
• LOG S: -2.49
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 6