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

• ChemBase编号: 756631
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)CCNC(=O)N)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)CCNC(=O)N)C
• InChI: InChI=1S/C17H24N4O2/c1-4-14-11(3)13-8-10(2)7-12(16(13)21-14)9-20-15(22)5-6-19-17(18)23/h7-8,21H,4-6,9H2,1-3H3,(H,20,22)(H3,18,19,23)
• InChIKey: GBWNSXYVZMUTIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.159669
• 质子受体: 2
• 质子供体: 4
• LogD (pH = 5.5): 1.5637333
• LogD (pH = 7.4): 1.5637333
• Log P: 1.5637333
• 摩尔折射率: 90.9974 cm^3
• 极化性: 35.414673 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: 1.44
• LOG S: -2.74
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 6