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

• ChemBase编号: 786094
• 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)N1CCC(c2n(Cc3ncsc3)ccn2)CC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C19H23N5O2S/c1-13(2)17-9-16(22-26-17)19(25)23-6-3-14(4-7-23)18-20-5-8-24(18)10-15-11-27-12-21-15/h5,8-9,11-14H,3-4,6-7,10H2,1-2H3
• InChIKey: ZORQKRWEJVQUJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(5-isopropyl-1,2-oxazole-3-carbonyl)-4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• 别名: 1-[(5-isopropylisoxazol-3-yl)carbonyl]-4-[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): 1.416342
• LogD (pH = 7.4): 2.0440083
• Log P: 2.0714014
• 摩尔折射率: 103.5323 cm^3
• 极化性: 38.681736 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: -0.22
• LOG S: -3.13
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5