3-{[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-6-methoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 576652
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN1Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)Cc1cc2cc(OC)ccc2[nH]c1=O
• InChI: InChI=1S/C21H22N2O4/c1-26-18-3-4-19-15(10-18)9-17(21(25)22-19)12-23-6-7-27-20-5-2-14(13-24)8-16(20)11-23/h2-5,8-10,24H,6-7,11-13H2,1H3,(H,22,25)
• InChIKey: ONMNCKOAFVPZRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-6-methoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}-6-methoxy-1H-quinolin-2-one
• 别名: 3-{[7-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}-6-methoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.023125
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.24797104
• LogD (pH = 7.4): 1.7011447
• Log P: 1.8909241
• 摩尔折射率: 105.5237 cm^3
• 极化性: 39.553955 Å^3
• 极化表面积: 71.03 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: 2
• Log P: 2.03
• LOG S: -3.6
• 极化表面积: 74.79 Å^2
• 可自由旋转的化学键: 4