4-{6-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridine-3-carbonyl}morpholine

• ChemBase编号: 856079
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: C(=O)(c1cnc(CC2Cc3c(OC2)c(OC)ccc3)cc1)N1CCOCC1
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1ccc(cn1)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H24N2O4/c1-25-19-4-2-3-16-11-15(14-27-20(16)19)12-18-6-5-17(13-22-18)21(24)23-7-9-26-10-8-23/h2-6,13,15H,7-12,14H2,1H3
• InChIKey: JRZZCOGCAWPJQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridine-3-carbonyl}morpholine
• IUPAC传统名: 4-{6-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridine-3-carbonyl}morpholine
• 别名: 4-({6-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]pyridin-3-yl}carbonyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8062782
• LogD (pH = 7.4): 1.821247
• Log P: 1.8214414
• 摩尔折射率: 101.4282 cm^3
• 极化性: 38.881363 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: 1.11
• LOG S: -2.83
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 4