4-[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 761514
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)CC2CC2)C(C)C)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1cc(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C22H27N3O3/c1-14(2)19-13-24(10-9-21(27)25(19)12-15-7-8-15)22(28)17-11-20(26)23-18-6-4-3-5-16(17)18/h3-6,11,14-15,19H,7-10,12-13H2,1-2H3,(H,23,26)
• InChIKey: KTXCFOFXTDLMLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepane-1-carbonyl]-1H-quinolin-2-one
• 别名: 4-{[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]carbonyl}-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.376861
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9971659
• LogD (pH = 7.4): 1.9971668
• Log P: 1.9971672
• 摩尔折射率: 108.681 cm^3
• 极化性: 41.050575 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.63
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 4