1-({3-[(2S,5R)-2,5-dimethylpiperazine-1-carbonyl]-1,2-oxazol-5-yl}methyl)-2-methyl-1H-1,3-benzodiazole

• ChemBase编号: 822404
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(C(=O)N2C[C@H](NC[C@@H]2C)C)noc(c1)Cn1c(nc2c1cccc2)C
• Canonical SMILES: C[C@H]1NC[C@@H](N(C1)C(=O)c1noc(c1)Cn1c(C)nc2c1cccc2)C
• InChI: InChI=1S/C19H23N5O2/c1-12-10-23(13(2)9-20-12)19(25)17-8-15(26-22-17)11-24-14(3)21-16-6-4-5-7-18(16)24/h4-8,12-13,20H,9-11H2,1-3H3/t12-,13+/m1/s1
• InChIKey: UYPIOSORSIOKSD-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[(2S,5R)-2,5-dimethylpiperazine-1-carbonyl]-1,2-oxazol-5-yl}methyl)-2-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 1-({3-[(2S,5R)-2,5-dimethylpiperazine-1-carbonyl]-1,2-oxazol-5-yl}methyl)-2-methyl-1,3-benzodiazole
• 别名: 1-[(3-{[(2S,5R)-2,5-dimethylpiperazin-1-yl]carbonyl}isoxazol-5-yl)methyl]-2-methyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5119005
• LogD (pH = 7.4): 0.850121
• Log P: 1.5963289
• 摩尔折射率: 98.3308 cm^3
• 极化性: 38.43144 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 3