4-[5-(1H-1,3-benzodiazol-1-ylmethyl)-1,2-oxazole-3-carbonyl]-1-ethyl-3-methylpiperazin-2-one

• ChemBase编号: 720353
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: N1(C(=O)c2noc(c2)Cn2cnc3c2cccc3)C(C(=O)N(CC1)CC)C
• Canonical SMILES: CCN1CCN(C(C1=O)C)C(=O)c1noc(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C19H21N5O3/c1-3-22-8-9-24(13(2)18(22)25)19(26)16-10-14(27-21-16)11-23-12-20-15-6-4-5-7-17(15)23/h4-7,10,12-13H,3,8-9,11H2,1-2H3
• InChIKey: SJRBOSCPGWTUKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1H-1,3-benzodiazol-1-ylmethyl)-1,2-oxazole-3-carbonyl]-1-ethyl-3-methylpiperazin-2-one
• IUPAC传统名: 4-[5-(1,3-benzodiazol-1-ylmethyl)-1,2-oxazole-3-carbonyl]-1-ethyl-3-methylpiperazin-2-one
• 别名: 4-{[5-(1H-benzimidazol-1-ylmethyl)isoxazol-3-yl]carbonyl}-1-ethyl-3-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 19.629274
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7659201
• LogD (pH = 7.4): 1.0428532
• Log P: 1.0484825
• 摩尔折射率: 99.2708 cm^3
• 极化性: 38.214424 Å^3
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.72
• LOG S: -2.57
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 4