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

• ChemBase编号: 563294
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C(=O)c2cc(oc2)CN2CCOCC2)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C19H25N3O3/c1-2-17-18-4-3-5-21(18)6-7-22(17)19(23)15-12-16(25-14-15)13-20-8-10-24-11-9-20/h3-5,12,14,17H,2,6-11,13H2,1H3
• InChIKey: RYRWHNRBULWPAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}furan-2-yl)methyl]morpholine
• IUPAC传统名: 4-[(4-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}furan-2-yl)methyl]morpholine
• 别名: 1-ethyl-2-[5-(4-morpholinylmethyl)-3-furoyl]-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): 1.4404049
• LogD (pH = 7.4): 1.7638193
• Log P: 1.7699881
• 摩尔折射率: 96.0573 cm^3
• 极化性: 36.51329 Å^3
• 极化表面积: 50.85 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: 1.79
• LOG S: -3.23
• 极化表面积: 50.85 Å^2
• 可自由旋转的化学键: 4