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

• ChemBase编号: 448176
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)CCNC(=O)N)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)CCNC(=O)N
• InChI: InChI=1S/C16H22N4O2/c1-3-13-10(2)12-8-11(4-5-14(12)20-13)9-19-15(21)6-7-18-16(17)22/h4-5,8,20H,3,6-7,9H2,1-2H3,(H,19,21)(H3,17,18,22)
• InChIKey: NSLNIWBMBQXKMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.109627
• 质子受体: 2
• 质子供体: 4
• LogD (pH = 5.5): 1.0503119
• LogD (pH = 7.4): 1.0503119
• Log P: 1.0503119
• 摩尔折射率: 85.9562 cm^3
• 极化性: 33.65014 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: 0.98
• LOG S: -2.24
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 6