N-[(1R,3S)-3-{[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)carbamoyl}cyclopentyl]-1-methyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 816938
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C(=O)(c1n(ccc1)C)N[C@H]1C[C@@H](C(=O)N(Cc2onc(c2)CC)C)CC1
• Canonical SMILES: CCc1noc(c1)CN(C(=O)[C@H]1CC[C@H](C1)NC(=O)c1cccn1C)C
• InChI: InChI=1S/C19H26N4O3/c1-4-14-11-16(26-21-14)12-23(3)19(25)13-7-8-15(10-13)20-18(24)17-6-5-9-22(17)2/h5-6,9,11,13,15H,4,7-8,10,12H2,1-3H3,(H,20,24)/t13-,15+/m0/s1
• InChIKey: UIBSIHWFMCMMRQ-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3S)-3-{[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)carbamoyl}cyclopentyl]-1-methyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(1R,3S)-3-{[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)carbamoyl}cyclopentyl]-1-methylpyrrole-2-carboxamide
• 别名: N-((1R*,3S*)-3-{[[(3-ethyl-5-isoxazolyl)methyl](methyl)amino]carbonyl}cyclopentyl)-1-methyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.859142
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3299015
• LogD (pH = 7.4): 1.329905
• Log P: 1.329905
• 摩尔折射率: 98.9853 cm^3
• 极化性: 37.065594 Å^3
• 极化表面积: 80.37 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: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.64
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 6