3-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase编号: 669735
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(C(=O)N2C(c3n(ccc3)CC2)CC)noc2c1CCCC2
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C17H21N3O2/c1-2-13-14-7-5-9-19(14)10-11-20(13)17(21)16-12-6-3-4-8-15(12)22-18-16/h5,7,9,13H,2-4,6,8,10-11H2,1H3
• InChIKey: DAOCCCPTDFAMGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC传统名: 3-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-4,5,6,7-tetrahydro-1,2-benzoxazole
• 别名: 3-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]-4,5,6,7-tetrahydro-1,2-benzisoxazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9535887
• LogD (pH = 7.4): 2.9535887
• Log P: 2.9535887
• 摩尔折射率: 84.6329 cm^3
• 极化性: 31.429502 Å^3
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.59
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 2