6-methoxy-3-{[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 333088
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN(Cc1noc2c1CCCC2)C
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C20H23N3O3/c1-23(12-18-16-5-3-4-6-19(16)26-22-18)11-14-9-13-10-15(25-2)7-8-17(13)21-20(14)24/h7-10H,3-6,11-12H2,1-2H3,(H,21,24)
• InChIKey: SAPGOABIHSUCSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-{[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-methoxy-3-{[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl}-1H-quinolin-2-one
• 别名: 6-methoxy-3-{[methyl(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)amino]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.072654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.51478
• LogD (pH = 7.4): 2.5854323
• Log P: 2.649835
• 摩尔折射率: 102.6471 cm^3
• 极化性: 37.77946 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.37
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 5