(2S)-2-({[4-ethoxy-3-(1H-pyrrol-1-yl)phenyl]carbamoyl}amino)-4-methylpentanamide

• ChemBase编号: 534275
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C(=O)(N[C@H](C(=O)N)CC(C)C)Nc1cc(n2cccc2)c(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1n1cccc1)NC(=O)N[C@H](C(=O)N)CC(C)C
• InChI: InChI=1S/C19H26N4O3/c1-4-26-17-8-7-14(12-16(17)23-9-5-6-10-23)21-19(25)22-15(18(20)24)11-13(2)3/h5-10,12-13,15H,4,11H2,1-3H3,(H2,20,24)(H2,21,22,25)/t15-/m0/s1
• InChIKey: XRNITEFQFGNGJC-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({[4-ethoxy-3-(1H-pyrrol-1-yl)phenyl]carbamoyl}amino)-4-methylpentanamide
• IUPAC传统名: (2S)-2-({[4-ethoxy-3-(pyrrol-1-yl)phenyl]carbamoyl}amino)-4-methylpentanamide
• 别名: N~2~-({[4-ethoxy-3-(1H-pyrrol-1-yl)phenyl]amino}carbonyl)-L-leucinamide

理论计算性质

JChem

• Acid pKa: 13.897086
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7556572
• LogD (pH = 7.4): 2.755657
• Log P: 2.7556572
• 摩尔折射率: 111.5329 cm^3
• 极化性: 39.103024 Å^3
• 极化表面积: 98.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.53
• LOG S: -3.97
• 极化表面积: 98.38 Å^2
• 可自由旋转的化学键: 8