4-{4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carbonyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 511490
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(C(=O)N2CCN([C@@H]3[C@@H](O)COC3)CCC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)N1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C19H23N3O4/c23-17-12-26-11-16(17)21-6-3-7-22(9-8-21)19(25)14-10-18(24)20-15-5-2-1-4-13(14)15/h1-2,4-5,10,16-17,23H,3,6-9,11-12H2,(H,20,24)/t16-,17-/m0/s1
• InChIKey: VXNKWONFLTWPAD-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carbonyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-{4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carbonyl}-1H-quinolin-2-one
• 别名: 4-({4-[(3S*,4R*)-4-hydroxytetrahydro-3-furanyl]-1,4-diazepan-1-yl}carbonyl)-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.221813
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9950281
• LogD (pH = 7.4): -0.42762813
• Log P: -0.15334994
• 摩尔折射率: 98.5167 cm^3
• 极化性: 37.176903 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.36
• 极化表面积: 85.87 Å^2
• 可自由旋转的化学键: 2