4-(2-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}phenyl)morpholine

• ChemBase编号: 838077
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(C(=O)c2c(N3CCOCC3)cccc2)C(c2n(ccc2)CC1)C
• Canonical SMILES: O=C(N1CCn2c(C1C)ccc2)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C19H23N3O2/c1-15-17-7-4-8-20(17)9-10-22(15)19(23)16-5-2-3-6-18(16)21-11-13-24-14-12-21/h2-8,15H,9-14H2,1H3
• InChIKey: GLSHPKQYLSMLGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}phenyl)morpholine
• IUPAC传统名: 4-(2-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}phenyl)morpholine
• 别名: 1-methyl-2-(2-morpholin-4-ylbenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3538659
• LogD (pH = 7.4): 2.353866
• Log P: 2.353866
• 摩尔折射率: 95.0283 cm^3
• 极化性: 35.564014 Å^3
• 极化表面积: 37.71 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: 2
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.83
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 2