4-{6-[(3-methoxyphenyl)methoxy]-4-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carbonyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 537592
• 分子式: C27H33N3O5
• 平均质量: 479.56802
• 单一同位素质量: 479.24202117
• SMILES: N1(C(=O)C2c3c(NC(=O)C2)cccc3)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CC(C)C
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)CC(C)C)C(=O)C1CC(=O)Nc2c1cccc2
• InChI: InChI=1S/C27H33N3O5/c1-18(2)13-29-14-21(35-17-19-7-6-8-20(11-19)34-3)15-30(16-26(29)32)27(33)23-12-25(31)28-24-10-5-4-9-22(23)24/h4-11,18,21,23H,12-17H2,1-3H3,(H,28,31)
• InChIKey: SVIWKQJYKNSTBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[(3-methoxyphenyl)methoxy]-4-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carbonyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-{6-[(3-methoxyphenyl)methoxy]-4-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carbonyl}-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-({4-isobutyl-6-[(3-methoxybenzyl)oxy]-3-oxo-1,4-diazepan-1-yl}carbonyl)-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.710608
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1505373
• LogD (pH = 7.4): 2.1505373
• Log P: 2.1505373
• 摩尔折射率: 133.3063 cm^3
• 极化性: 51.0779 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.94
• LOG S: -3.61
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5