7-hydroxy-4-{4-[3-(morpholin-4-yl)propoxy]phenyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 619006
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: c12NC(=O)CC(c1ccc(c2)O)c1ccc(cc1)OCCCN1CCOCC1
• Canonical SMILES: O=C1Nc2cc(O)ccc2C(C1)c1ccc(cc1)OCCCN1CCOCC1
• InChI: InChI=1S/C22H26N2O4/c25-17-4-7-19-20(15-22(26)23-21(19)14-17)16-2-5-18(6-3-16)28-11-1-8-24-9-12-27-13-10-24/h2-7,14,20,25H,1,8-13,15H2,(H,23,26)
• InChIKey: QVEZQSVHXCDCJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-4-{4-[3-(morpholin-4-yl)propoxy]phenyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 7-hydroxy-4-{4-[3-(morpholin-4-yl)propoxy]phenyl}-3,4-dihydro-1H-quinolin-2-one
• 别名: 7-hydroxy-4-[4-(3-morpholin-4-ylpropoxy)phenyl]-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.204249
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.76534694
• LogD (pH = 7.4): 2.1648831
• Log P: 2.3363092
• 摩尔折射率: 109.2326 cm^3
• 极化性: 41.57152 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.53
• LOG S: -4.15
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6