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

• ChemBase编号: 494478
• 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)[nH]c2c(c(=O)c1)cccc2
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1cc(=O)c2c([nH]1)cccc2)C
• InChI: InChI=1S/C22H27N3O3/c1-14(2)19-13-24(10-9-21(27)25(19)12-15-7-8-15)22(28)18-11-20(26)16-5-3-4-6-17(16)23-18/h3-6,11,14-15,19H,7-10,12-13H2,1-2H3,(H,23,26)
• InChIKey: HQLIYDBENKQAGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.283774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4858086
• LogD (pH = 7.4): 2.435965
• Log P: 2.486494
• 摩尔折射率: 109.7266 cm^3
• 极化性: 40.97707 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: 3.17
• LOG S: -4.69
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 4