4-(5-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2-methoxyphenyl)morpholine

• ChemBase编号: 737450
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)c2cc(N3CCOCC3)c(cc2)OC)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1ccc(c(c1)N1CCOCC1)OC
• InChI: InChI=1S/C21H27N3O3/c1-3-17-18-5-4-8-22(18)9-10-24(17)21(25)16-6-7-20(26-2)19(15-16)23-11-13-27-14-12-23/h4-8,15,17H,3,9-14H2,1-2H3
• InChIKey: PUMHJQYMIBSGPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2-methoxyphenyl)morpholine
• IUPAC传统名: 4-(5-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2-methoxyphenyl)morpholine
• 别名: 1-ethyl-2-[4-methoxy-3-(4-morpholinyl)benzoyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.718717
• LogD (pH = 7.4): 2.7187173
• Log P: 2.7187173
• 摩尔折射率: 106.0155 cm^3
• 极化性: 39.927773 Å^3
• 极化表面积: 46.94 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: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.37
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 4