4-{6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrazine-2-carbonyl}morpholine

• ChemBase编号: 364454
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(C(=O)N2CCOCC2)nc(CC2Cc3c(OC2)cc(cc3)OC)cnc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1cncc(n1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H23N3O4/c1-25-17-3-2-15-8-14(13-27-19(15)10-17)9-16-11-21-12-18(22-16)20(24)23-4-6-26-7-5-23/h2-3,10-12,14H,4-9,13H2,1H3
• InChIKey: NDSOLDIYEXNCGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrazine-2-carbonyl}morpholine
• IUPAC传统名: 4-{6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrazine-2-carbonyl}morpholine
• 别名: 4-({6-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]pyrazin-2-yl}carbonyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.98961914
• LogD (pH = 7.4): 0.9896193
• Log P: 0.9896193
• 摩尔折射率: 98.8993 cm^3
• 极化性: 38.015812 Å^3
• 极化表面积: 73.78 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: 6
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.48
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 4