3-{6-[(2-fluorophenyl)methoxy]-4-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carbonyl}-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 344788
• 分子式: C26H32FN3O4
• 平均质量: 469.5483832
• 单一同位素质量: 469.23768474
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2c(F)cccc2)CC(C)C)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: CC(CN1CC(OCc2ccccc2F)CN(CC1=O)C(=O)c1cc2CCCCc2[nH]c1=O)C
• InChI: InChI=1S/C26H32FN3O4/c1-17(2)12-29-13-20(34-16-19-8-3-5-9-22(19)27)14-30(15-24(29)31)26(33)21-11-18-7-4-6-10-23(18)28-25(21)32/h3,5,8-9,11,17,20H,4,6-7,10,12-16H2,1-2H3,(H,28,32)
• InChIKey: CKWGKKAGDKHQPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{6-[(2-fluorophenyl)methoxy]-4-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carbonyl}-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-{6-[(2-fluorophenyl)methoxy]-4-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carbonyl}-5,6,7,8-tetrahydro-1H-quinolin-2-one
• 别名: 3-({6-[(2-fluorobenzyl)oxy]-4-isobutyl-3-oxo-1,4-diazepan-1-yl}carbonyl)-5,6,7,8-tetrahydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 10.963301
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2644498
• LogD (pH = 7.4): 2.2643461
• Log P: 2.2644513
• 摩尔折射率: 128.1772 cm^3
• 极化性: 48.50282 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 4.43
• LOG S: -3.78
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 5