1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 578598
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CC(c2n(Cc3ncsc3)ccn2)CCC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C19H23N5O2S/c1-13(2)17-8-16(22-26-17)19(25)24-6-3-4-14(9-24)18-20-5-7-23(18)10-15-11-27-12-21-15/h5,7-8,11-14H,3-4,6,9-10H2,1-2H3
• InChIKey: FNSJBESLVFUKHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(5-isopropyl-1,2-oxazole-3-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• 别名: 1-[(5-isopropylisoxazol-3-yl)carbonyl]-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5862538
• LogD (pH = 7.4): 2.201479
• Log P: 2.2273088
• 摩尔折射率: 103.3783 cm^3
• 极化性: 38.68165 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.18
• LOG S: -3.17
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5