1-[(3-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1,2-oxazol-5-yl)methyl]-2-methyl-1H-1,3-benzodiazole

• ChemBase编号: 664289
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: N1(C(=O)c2noc(c2)Cn2c(nc3c2cccc3)C)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1noc(c1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C22H23N5O2/c1-3-19-21-9-6-10-25(21)11-12-26(19)22(28)18-13-16(29-24-18)14-27-15(2)23-17-7-4-5-8-20(17)27/h4-10,13,19H,3,11-12,14H2,1-2H3
• InChIKey: AFGZURJEIJQNSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1,2-oxazol-5-yl)methyl]-2-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 1-[(3-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1,2-oxazol-5-yl)methyl]-2-methyl-1,3-benzodiazole
• 别名: 1-({3-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]isoxazol-5-yl}methyl)-2-methyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3654227
• LogD (pH = 7.4): 2.993461
• Log P: 3.014714
• 摩尔折射率: 109.8572 cm^3
• 极化性: 42.36009 Å^3
• 极化表面积: 69.09 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: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -4.12
• 极化表面积: 69.09 Å^2
• 可自由旋转的化学键: 4