1-[2-({[3-(1,3-oxazol-5-yl)phenyl]carbamoyl}amino)ethyl]piperidine-3-carboxamide

• ChemBase编号: 675985
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: C1(C(=O)N)CN(CCNC(=O)Nc2cc(c3ocnc3)ccc2)CCC1
• Canonical SMILES: O=C(Nc1cccc(c1)c1cnco1)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C18H23N5O3/c19-17(24)14-4-2-7-23(11-14)8-6-21-18(25)22-15-5-1-3-13(9-15)16-10-20-12-26-16/h1,3,5,9-10,12,14H,2,4,6-8,11H2,(H2,19,24)(H2,21,22,25)
• InChIKey: WMUIKXQROLGFHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[3-(1,3-oxazol-5-yl)phenyl]carbamoyl}amino)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-({[3-(1,3-oxazol-5-yl)phenyl]carbamoyl}amino)ethyl]piperidine-3-carboxamide
• 别名: 1-{2-[({[3-(1,3-oxazol-5-yl)phenyl]amino}carbonyl)amino]ethyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.31417
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.7117002
• LogD (pH = 7.4): -0.9434786
• Log P: 0.0509246
• 摩尔折射率: 98.2867 cm^3
• 极化性: 38.179573 Å^3
• 极化表面积: 113.49 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: 5
• 质子供体: 3
• Log P: 0.27
• LOG S: -3.35
• 极化表面积: 113.49 Å^2
• 可自由旋转的化学键: 6