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

• ChemBase编号: 338927
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: C(=O)(N1CCOCC1)c1cc(ncc1)CC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1nccc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H24N2O4/c1-25-19-3-2-16-10-15(14-27-20(16)13-19)11-18-12-17(4-5-22-18)21(24)23-6-8-26-9-7-23/h2-5,12-13,15H,6-11,14H2,1H3
• InChIKey: BRXHWPXVHHTIKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8136533
• LogD (pH = 7.4): 1.8213425
• Log P: 1.8214414
• 摩尔折射率: 101.4282 cm^3
• 极化性: 38.87886 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.73
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 4